Information card for entry 8100325

Structure parameters

• Formula: C22 H15 F O3 S
• Calculated formula: C22 H15 F O3 S
• SMILES: [C@@H]1([C@@]2(C(=O)c3ccccc3S1=O)[C@@H](c1ccc(cc1)F)O2)c1ccccc1.[C@H]1([C@]2(C(=O)c3ccccc3S1=O)[C@H](c1ccc(cc1)F)O2)c1ccccc1
• Title of publication: Crystal structure of trans,cis-(±)-3'-(4-fluorophenyl)-2-phenylspiro [2H-1-benzothiopyran-3(4H),2'-oxiran]-4-one 1-oxide, C~22~H~15~FO~3~S
• Authors of publication: Kovacs, Jozsef; Toth, Gabor; Kleinpeter, Erich; Schilde, Uwe
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2003
• Journal volume: 218
• Journal issue: 2
• Pages of publication: 217 - 218
• a: 8.7394 ± 0.0012 Å
• b: 15.948 ± 0.003 Å
• c: 12.9928 ± 0.0014 Å
• α: 90°
• β: 94.991 ± 0.01°
• γ: 90°
• Cell volume: 1804 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No