Information card for entry 4023202

Structure parameters

• Formula: C15 H18 O3 S2
• Calculated formula: C15 H18 O3 S2
• SMILES: S1(=O)(=O)[C@@H]2[C@@H]3SC=C[C@@]43[C@@]2(C=C1)C(C(=O)C4(C)C)(C)C.S1(=O)(=O)[C@H]2[C@H]3SC=C[C@]43[C@]2(C=C1)C(C(=O)C4(C)C)(C)C
• Title of publication: Unexpected Solid-State Photochemistry of an α-Thiophenyl-α'-Thiophenyl-S,S-dioxo-Substituted Ketone
• Authors of publication: Marino J. E. Resendiz; Jennifer Taing; Saeed I. Khan; Miguel A. García-Garibay
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 638 - 643
• a: 8.253 ± 0.003 Å
• b: 13.319 ± 0.005 Å
• c: 13.795 ± 0.005 Å
• α: 90°
• β: 91.666 ± 0.006°
• γ: 90°
• Cell volume: 1515.7 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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
• Residual factor for all reflections: 0.1491
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1702
• Weighted residual factors for all reflections included in the refinement: 0.2176
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No