Information card for entry 2009597

Structure parameters

• Chemical name: Dimethyl 3,8-diphenyl-2a,2b,8b,8c-tetrahydrocyclopropa[cd] pentaleno[1,2-b]naphthalene-2a,8c-dicarboxylate OR Dimethyl 1',4'-diphenylnaphtho[2,3-f]tricyclo[3.3.0.0^2,8^]octa- 3,6-dien-1,2-dicarboxylate
• Formula: C32 H24 O4
• Calculated formula: C32 H24 O4
• SMILES: [C@H]12c3c([C@@H]4C=C[C@]1([C@]24C(=O)OC)C(=O)OC)c(c1ccccc1c3c1ccccc1)c1ccccc1.[C@@H]12c3c([C@H]4C=C[C@@]1([C@@]24C(=O)OC)C(=O)OC)c(c1ccccc1c3c1ccccc1)c1ccccc1
• Title of publication: The photolysis product of dimethyl 9,10-diphenyl-1,4-dihydro-1,4-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: 4
• Pages of publication: 581 - 583
• a: 29.368 ± 0.001 Å
• b: 13.378 ± 0.002 Å
• c: 13.186 ± 0.002 Å
• α: 90°
• β: 111.52 ± 0.01°
• γ: 90°
• Cell volume: 4819.4 ± 1.1 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.175
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for all reflections: 0.102
• Weighted residual factors for significantly intense reflections: 0.088
• Goodness-of-fit parameter for significantly intense reflections: 2.3
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CopperKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No