Information card for entry 2009758

Structure parameters

• Chemical name: 2-Propyl 12-carboxy-9,10-dihydro-9,10- ethenoanthracene-11-carboxylate
• Formula: C21 H18 O4
• Calculated formula: C21 H18 O4
• SMILES: O(C(=O)C1=C(C2c3ccccc3C1c1ccccc21)C(=O)O)C(C)C
• Title of publication: Isopropyl hydrogen 9,10-dihydro-9,10-ethenoanthracene-11,12-dicarboxylate
• Authors of publication: Pokkuluri, Phani Raj; Scheffer, John R.; Trotter, James
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 6
• Pages of publication: 922 - 924
• a: 16.786 ± 0.001 Å
• b: 15.099 ± 0.001 Å
• c: 13.291 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3368.6 ± 0.6 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.122
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for all reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.077
• Goodness-of-fit parameter for significantly intense reflections: 2.05
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CopperKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No