Information card for entry 2212250

Structure parameters

• Chemical name: Dimethyl 6b,9a-dihydroxyacenaphtho[1,2-c]thiophene-7,9-dicarboxylate
• Formula: C18 H16 O6 S
• Calculated formula: C18 H16 O6 S
• SMILES: S1[C@@H]([C@]2(O)[C@](O)([C@H]1C(=O)OC)c1cccc3cccc2c13)C(=O)OC.S1[C@H]([C@@]2(O)[C@@](O)([C@@H]1C(=O)OC)c1cccc3cccc2c13)C(=O)OC
• Title of publication: Dimethyl 6b,9a-dihydroxyacenaphtho[1,2-<i>c</i>]thiophene-7,9-dicarboxylate
• Authors of publication: Jimenez, Raphael P.; Parvez, Masood; Sutherland, Todd C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o504 - o505
• a: 7.992 ± 0.002 Å
• b: 18.501 ± 0.008 Å
• c: 11.165 ± 0.005 Å
• α: 90°
• β: 101.34 ± 0.02°
• γ: 90°
• Cell volume: 1618.6 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes