Information card for entry 4117160

Structure parameters

• Formula: C21 H16 O2 S
• Calculated formula: C84 H64 O8 S4
• Title of publication: Solid State Photochemistry: Absolute Asymmetric Photocyclization of an Achiral S-Arylo-Benzoylbenzothioate to an Optically Active Phthalide Involving a Novel Phenyl Migration
• Authors of publication: Masami Sakamoto; Masaki Takahashi; Shin Moriizumi; Kentaro Yamaguchi; Tsutomu Fujita; Shoji Watanabe
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1996
• Journal volume: 118
• Pages of publication: 8138 - 8139
• a: 9.905 ± 0.001 Å
• b: 20.819 ± 0.003 Å
• c: 8.337 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1719.2 ± 0.9 ų
• Cell temperature: 23 K
• Ambient diffraction temperature: 23 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.054
• Goodness-of-fit parameter for significantly intense reflections: 2.46
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKalpha
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No