Information card for entry 2006380

Structure parameters

• Formula: C20 H16 O4 S
• Calculated formula: C20 H16 O4 S
• SMILES: S(C1=C(C2c3ccccc3C1c1ccccc21)C(=O)OC)C(=O)OC
• Title of publication: Dimethyl 9,10-Dihydro-9,10-ethenoanthracene-11-carboxylate-12-<i>S</i>-carbonothioate
• Authors of publication: Jones, Ray; Rattray, A. Graham M.; Scheffer, John R.; Trotter, James
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 8
• Pages of publication: 1162 - 1164
• a: 12.023 ± 0.002 Å
• b: 9.446 ± 0.002 Å
• c: 15.205 ± 0.002 Å
• α: 90°
• β: 90.243 ± 0.014°
• γ: 90°
• Cell volume: 1726.8 ± 0.5 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.092
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for all reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.0496
• Goodness-of-fit parameter for all reflections: 1.55
• Goodness-of-fit parameter for significantly intense reflections: 1.83
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No