Information card for entry 4020225

Structure parameters

• Formula: C12 H12 O3 S
• Calculated formula: C12 H12 O3 S
• SMILES: S([C@]12[C@H](CCC1=O)O2)(c1ccc(cc1)C)=O.S([C@@]12[C@@H](CCC1=O)O2)(c1ccc(cc1)C)=O
• Authors of publication: J. L. García Ruano; Cristina Fajardo; Alberto Fraile; M. Rosario Martín
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Pages of publication: 4300 - 4306
• a: 6.3998 ± 0.0001 Å
• b: 22.1292 ± 0.0002 Å
• c: 8.4297 ± 0.0001 Å
• α: 90°
• β: 111.597 ± 0.001°
• γ: 90°
• Cell volume: 1110.02 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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