Information card for entry 1519175

Structure parameters

• Formula: C31 H28 O3 S
• Calculated formula: C31 H28 O3 S
• SMILES: s1c2c(c(O)c1C(=O)C[C@]1(C(=C([C@@H](C1=O)CC)c1ccccc1)c1ccccc1)CC)cccc2.s1c2c(c(O)c1C(=O)C[C@@]1(C(=C([C@H](C1=O)CC)c1ccccc1)c1ccccc1)CC)cccc2
• Title of publication: C31H28O3S
• Authors of publication: Hepworth, John D.; Gabbutt, Chris D.; Hibbs, Dai E.; Hursthouse, Michael B.; Lamond, Steven J.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 1996
• Pages of publication: 797
• a: 10.89 ± 0.001 Å
• b: 11.065 ± 0.003 Å
• c: 12.876 ± 0.001 Å
• α: 64.61 ± 0.003°
• β: 68.14 ± 0.01°
• γ: 79.9 ± 0.008°
• Cell volume: 1300.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No