Information card for entry 4020226

Structure parameters

• Formula: C13 H14 O3 S
• Calculated formula: C13 H14 O3 S
• SMILES: S(=O)([C@@]12O[C@]2(CCC1=O)C)c1ccc(cc1)C.S(=O)([C@]12O[C@@]2(CCC1=O)C)c1ccc(cc1)C
• 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: 15.8574 ± 0.0001 Å
• b: 7.1566 ± 0.0001 Å
• c: 22.6412 ± 0.0002 Å
• α: 90°
• β: 107.188 ± 0.001°
• γ: 90°
• Cell volume: 2454.69 ± 0.04 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/n 1
• Hall space group symbol: -P 2yn
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No