| n |
Article |
Structure info |
Date
|
|
Abiraterone |
Bioorg. Med. Chem. Lett. (1995) 5, 1125-1130 |
|
|
Benzil |
Acta Cryst. (1987). B43, 398-405 |
|
|
4-Toluenesulfonyl chloride |
G. Rigotti, B. E. Rivero, R. R. Filgueira , Zeitschrift fuer Naturforschung, B - Chemical Sciences, 41 (1986) p1107 |
|
|
Clozapine |
Acta Cryst. (1982). B38, 1750-1753 |
|
|
Cysteine |
J. Phys. Chem. B (2008) 112, 12827–12839
Acta Cryst. (2005). E61, o2739-o2742
Acta Cryst. (1996). C52, 1756-1759 |
|
|
Glyphosate |
J. Chem. Soc., Dalton Trans. (2000) 3404-3410 (NH4+, Li+, Na+, Ag+ salts)
Acta Chem. Scand. B (1979) 33, 623-626 (pure zwitterion) |
|
|
Tetrodotoxin |
Bull. Chem. Soc. Jpn. (1970) 43, 3332-3341 |
|
|
Dimethyl dicarbonate |
? |
|
|
Sulforaphane |
need to make nitrogen non-linear |
|
|
Triiodothyronine |
J. Am. Chem. Soc. (1974) 96, 6720–6725 |
|
|
Zoledronate |
J. Med. Chem. (2003) 46, 5171–5183 |
|
|
Thioacetamide |
J. Chem. Soc., Perkin Trans. 2 (2002) 235-239 |
|
|
Nitroglycerin |
Acta Cryst. (1984). C40, 2096-2098 |
|
|
Trifluoperazine |
Acta Cryst. (1980). B36, 2178-2181 |
|
|
Disulfiram |
Acta Cryst. (1989). B45, 65-69
Acta Cryst. (1986). C42, 1420-1423 |
|
|
Methohexital |
Eur. J. Org. Chem. (2003) 5, 855-862 |
|
|
Escitalopram |
Acta Cryst. (2007). C63, o129-o131 |
|
|
Diazomethane (for reference) |
Nature (1958) 181, 1000-1001
J. Phys. Chem. A (1999) 103, 1255–1259
CRC |
|
|
Nitrosobenzene complexes |
Chem. Soc. Rev. (1990) 19, 355-379
1999 (bridging) |
|
|
Ibuprofen |
Acta Cryst. (2003). E59, o1357-o1358
Acta Cryst. (1997). C53, 951-954
Chem. Commun. (1996) 855-856
Acta Cryst. (1993). C49, 1378-1380
Cryst. Struct. Commun. (1974) 3, 73- |
|
|
Camphor |
RS: J. Solid State Chem. (1997) 134, 211-214
S: J. Solid State Chem. (2002) 163, 253-258 |
|
|
Propofol |
J. Chem. Soc., Perkin Trans. 2 (1988) 265-284 |
|
|
Tramadol |
need to search by structure in CSD |
|
|
Dantrolene sodium |
for malignant hyperthermia |
|
|
Naloxone |
J. Am. Chem. Soc. (1987) 109, 6675–6681
J. Pharm. Sci. (2007) 96, 3316-3323 |
|
|
Allyl alcohol |
1986, 1987 |
|
|
Triclosan |
Acta Cryst. (2009). C65, o404-o405 |
|
|
Bromadiolone |
? |
|
|
Beclometasone dipropionate |
Acta Cryst. (2002). E58, o712-o714 |
|
|
Sodium valproate |
Inorg. Chem. Comm. (2008) 11, 81-84 |
|
|
Aflatoxin B1 |
Acta Cryst. (1970). B26, 1947-1955 |
|
|
myo-inositol |
Acta Cryst. (2007). E63, o530-o532 |
|
|
1,2-Dioxetanedione |
no hits on CSD |
|
|
Methylenetriphenylphosphonium bromide |
Acta Cryst. (2007). E63, o3951 |
|
|
Dextropropoxyphene |
Acta Chem. Scand. B (1975) 29, 556-560 |
|
|
Tetryl |
Crystallography Reports (2002) 47, 65-68
Acta Cryst. (1967). 23, 601-609 |
|
|
Acetone peroxide |
J. Am. Chem. Soc. (2005) 127, 1146–1159
Acta Cryst. (2004). C60, o180-o182 |
|
|
Butylated hydroxytoluene |
Acta Cryst. (1983). C39, 778-780
Acta Cryst. (1973). B29, 602-614 |
|
|
Hexamethylene triperoxide diamine |
J. Phys. Chem. A (2001) 105, 8763–8768 |
|
|
Aspirin |
Form II: J. Am. Chem. Soc. (2005) 127, 16802–16803
New J. Chem. (2002) 26, 1733-1739
Faraday Discuss. (2003) 122, 363-379 |
|
|
Coumarin |
J. Phys. Chem. A (2005) 109, 659–672
J. Mol. Struct. (2005) 741, 193-199
Acta Cryst. (1974). B30, 1351-1357 |
|
|
Cysteine |
J. Phys. Chem. B (2008) 112, 12827–12839 |
|
|
2-Methoxybenzoic acid |
J. Crystallogr. Spectrosc. Res. (1988) 18, 311-325 |
|
|
Zopiclone |
Chem. Commun. (2001) 2204-2205 |
|
|
Pralidoxime chloride |
Acta Cryst. (1982). B38, 2516-2518 |
|
|
Hexamethylene triperoxide diamine |
J. Phys. Chem. A (2001) 105, 8763–8768
J. Am. Chem. Soc. (1985) 107, 2461-2463 |
|
|
Chlordane |
Aust. J. Chem. (1979) 32, 553-565 |
|
|
Methadone |
|
|
|
Sulfenyl chloride |
J. Mol. Struct. (1989) 198, 339-353 |
|
|
Allyl chloride |
MW: CRC, J. Mol. Spectrosc. (1970) 35, 9-17 |
|
|
Commons:Category:Trimethylsilylmethoxyacetylene |
put methyls on Si |
|
|
Strecker degradation |
Improve scheme |
|
|
Dithiolene |
improve resonance forms |
|
|
Cyclobutane |
J. Am. Chem. Soc. (1992) 114, 7684–7687 |
|
|
Piperidine |
Acta Cryst. (2004). B60, 219-227 |
|
|
Azetidine, pyrrolidine |
Acta Cryst. (2008). C64, o543-o546 |
|
|
Pirkle's alcohol |
Chem. Commun. (1991) 765- |
|
|
Tetramethylammonium chloride |
? |
|
|
Perfluorooctanesulfonic acid |
|
|
|
Mirex |
|
|
|
Camphene |
|
|
|
Lindane
beta-Hexachlorocyclohexane |
|
|
|
Methylphenidate
Dexmethylphenidate |
J. Org. Chem. (1998) 63, 1785–1794
Pharm. Res. (1995) 12, 1430-1434 |
|
|
Hexane |
Angew. Chem. Int. Ed. (1999) 38, 988–992
DOI: 10.1002/(SICI)1521-3773(19990401)38:7<988::AID-ANIE988>3.0.CO;2-0 |
|
|
Psilocybin |
J. Chem. Soc., Perkin Trans. 2 (1974), 942-946 |
|
|
Psilocin |
J. Chem. Soc., Perkin Trans. 2 (1974), 946-948 |
|
|
(+)-methamphetamine hydrochloride |
Acta Cryst. (2008). E64, o940 |
|
|
Methylenedioxymethamphetamine |
Acta Cryst. (1998). C54, 229-231 |
|
|
Cyclohexane boat |
? |
|
|
Linoleic acid |
Z. Naturforsch., B: Chem. Sci. (1979) 34, 706- |
|
|
Phosphaalkenes
Phosphaalkynes |
|
|
|
Clavulanic acid |
CSD? |
|
|
Dicyclohexylcarbodiimide |
CSD + dimer: Acta Cryst. (1996). C52, 1554-1556 |
|
|
Acetic acid |
Gas phase conformation pls ( + xtal) Acta Cryst. (1999). C55, IUC9900001 |
|
|
Formic acid |
Acta Cryst. (1953) 6, 127-130, J. Am. Chem. Soc. (2004) 126, 9809–9820 - computational
cis-formic acid MW 2006
Submillimeter Spectrum of Formic Acid 2008
New theoretical insight into the interactions and properties of formic acid: Development of a quantum-based pair potential for formic acid 2005
Fast electron-correlation methods for molecular crystals: An application to the , 1, and 2 modifications of solid formic acid |
|
|
Carboxylate |
Clugston p. 475, Clayden p. 192 - make Spartan electrostatic potential maps based on MW data, discuss bond lengths
structure of acetate in solution 1999
formate in solid Ne 2003
Secondary Deuterium Isotope Effects on the Acidity of Carboxylic Acids and Phenols 2007
|
|
|
Cyclooctane |
Chem. Mater. (2001) 13, 2483–2492 |
|
|
1,2,4,5-tetrathiane |
ab initio study, conformation (1982) |
|
|
Halonium ions |
CSD? |
|
|
Allicin, ajoene, lenthionine |
CSD? allicin backbone ajoene |
|
|
Zidovudine |
? |
|
|
Methane |
make hydrogens smaller in File:Methane-3D-balls.png |
|
|
Ethanol |
Acta Cryst. (1976). B32, 232-235: xtal at 87 K
J. Mol. Struct. (1988) 190, 93-97: MW trans
J. Mol. Spectrosc. (1996) 175 390-394: MW gauche
J. Chem. Phys. (1980) 72 4300-4307: MW gauche |
|
|
DDNU |
Acta Cryst. (2006). C62, o663-o665 |
|
|
Malathion |
? |
|
|
Azo compounds |
Acta Cryst. (2009). E65, o820: 4-[(E)-1-naphthyldiazenyl]phenol |
|
|
Quaternary ammonium cations |
Acta Cryst. (2009). E65, o815: Tetra-n-propylammonium chloride monohydrate |
|
|
Dihydropyridines |
Acta Cryst. (2009). E65, o799 |
|
|
Benzene |
Chem. Eur. J. (2002) 8, 3512-3521 |
|
|
Imidazole |
Acta Cryst. (1982). B38, 140-149 |
|
|
Choline |
Acta Cryst. (1994). C50, 617-623 (various anions) |
|
|
Batrachotoxin derivative |
Acta Cryst. (1969). B25, 428-434
Tetrahedron Lett. (1993) 34, 7295-7298
J. Org. Chem. (2004) 69, 832–838
Batrachotoxin binding site antagonists 1997
Synlett (2005) 2767-2768
How Batrachotoxin Modifies the Sodium Channel Permeation Pathway 2006 |
|
|
Diphenyl diselenide |
Acta Cryst. (1952) 5, 458-462 |
|
|
Triethyloxonium cation |
J. Org. Chem. (1998) 63, 5847–5856 |
|
|
Indinavir (crixivan) |
Mater. Sci. Forum (2004) 443 407-410 |
|
|
Succinic anhydride |
Chem. Eur. J. (2002) 8, 1710-1718
Acta Cryst. (1965). 19, 698-703 |
|
|
Phenyl salicylate |
|
|
|
Cellulose |
Biomacromolecules, 2008, 9 (11), pp 3133–3140
Macromolecules, 2006, 39 (18), pp 6125–6132
Carbohydrate Research (2005) 340, 827-833
Japanese, 2003, inaccessible?
Russ. Chem. Rev. (1987) 56, 764
Journal of Applied Polymer Science (1974) 18 3373-3377 |
|
|
Methyl salicylate |
Methyl 5-bromosalicylate, for comparison: Acta Cryst. (2005). E61, o4171-o4172 |
|
|
Zeaxanthin |
Acta Cryst. (2007). B63, 328-337 |
|
|
Glyceraldehyde |
? |
|
|
Phosphine oxide, H3P=O
Phosphinous acid, H2P-OH |
J. Chem. Phys. (1999) 110, 912-
J. Chem. Phys. (2002) 116, 112-122 |
|
|
trans-Anethole |
J. W. LeFevre, J. Chem. Educ. (2000) 77, 361-3 |
|
|
alpha-Methylstyrene |
Acta Cryst. (2002). E58, o331-o333 |
|
|
Anethole |
? |
|
|
Trimethylammonium iodide |
Acta Cryst. (2006). E62, o3723-o3724 |
|
|
Cyclohexanol |
Acta Cryst. (2008). B64, 573-582 |
|
|
Lupeol, a mango triterpene |
Acta Cryst. (2009). C65, o97-o99 |
|
|
Taxol |
PDB 1JFF, J. Mol. Bio. (2001) 313, 1045-1057 |
|
|
Isocyanides |
Acta Cryst. (2002). E58, o191-o193 first xtal structure of a sulfonyl cyanide, RSO2CN
tert-Butyl isocyanide |
|
|
Acetyl chloride, acetyl bromide |
J. Comput. Chem. (1998) 19, 1370-1386 comp, ED, MW
Bull. Chem. Soc. Jpn. (1972) 45, 736-742 ED |
|
|
Thiamine |
J. Chem. Cryst. (1988) 18, 147-156 |
|
|
Dicyclopentadiene |
J. Organometallic Chem. (2000) 602, 133-136 endo-dicyclopentadienechlorogold(I)
Inorg. Chim. Acta (1973) 7, 329-330 (+)-(endo-dicyclopentadiene)platinum dichloride |
|
|
Cyclopentadiene |
Acta Cryst. (1965). 19, 202-205 |
|
|
syndiotactic Polystyrene |
Macromolecules, 1998, 31 (10), pp 3303–3310 |
|
|
Sinigrin |
Acta Cryst. (1970). B26, 1030-1037 |
|
|
Cyclohexene |
Spartan (need experimental structure, too) |
|
|
1,3-Cyclohexadiene |
Spartan (need experimental structure, too) |
|
|
Sucralose |
Carbohydr. Res. (1988) 180, 175-182 |
|
|
Diethyl ether |
photo |
|
|
Grapefruit mercaptan |
? |
|
|
Anthracyclines |
? |
|
|
Gentamicin |
? |
|
|
Invertase |
reaction scheme |
|
|
Trimethylamine N-oxide |
J. Mol. Struct. (1991) 263, 299-310
Acta Cryst. (1964). 17, 102-108 |
|
|
N-Methylmorpholine N-oxide |
? |
|
|
Pyridine-N-oxide |
? |
|
|
TEMPO |
? |
|
|
Orellanine |
Acta Cryst. (1987). C43, 504-507 |
|
|
1-(ylomethyl)cyclopentyl 1',2'-phenylene orthocarbonate |
Acta Cryst. (2007). E63, o4300 |
|
|
Butane |
Angew. Chem. Int. Edn. Engl. (1999) 37, 988-992 |
|
|
Ethylene |
Acta Cryst. (1979). B35, 2593-2601 |
|
|
Ethane |
Acta Cryst. (1986). B42, 78-84
Acta Cryst. (1978). B34, 1947-1956 |
|
|
Sodium thiopental |
? |
|
|
(R)-(−)-carvone |
Acta Cryst. (1997). B53, 702-707 |
|
|
Butyltriphenylphosphonium bromide |
Acta Cryst. (2005). E61, o2272-o2273 |
|
|
Triphenylphosphine sulfide |
Acta Cryst. (1998). C54, IUC9800013 |
|
|
Bis(triphenylphosphine)iminium chloride |
? |
|
| 10 |
Hexamine |
? |
|
| 9 |
Sucrose |
CCDC SUCROS01, M.Bolte, M.Amon, Private Communication (2001)
others e.g. J. Appl. Cryst. (1991). 24, 352-354 |
|
| 8 |
Paraquat |
Acta Cryst. (1972). B28, 1527-1533 (anhydrous, + bromide and iodide)
Acta Cryst. (1993). C49, 942-943 dihydrate |
|
| 7 |
Glyphosate |
Acta Cryst. (1981). B37, 733-734 |
|
| 6 |
Minoxidil |
J. Pharm. Sci, (2007), 97, 815-830 |
|
| 5 |
Temazepam |
Acta Cryst. (1980). B36, 3044-3048 |
|
| 4 |
1,2-Dichloroethane |
Acta Cryst. (2006). E62, m1324-m1325 |
|
| 3 |
Salicin |
Acta Cryst. (1984). C40, 1726-1728 |
|
| 2 |
Benzyl fluoride |
A B |
|
| 1 |
1,2-difluoroethane |
A, B, C, D, E |
|
