Information card for entry 2009599

Structure parameters

• Chemical name: Methyl 6c-benzoyl-2a,2b,6b,6c-tetrahydrobenzo[a]cyclopropa[cd] pentalene-6b-carboxylate OR Methyl 1-benzoylbenzo[f]tricyclo[3.3.0.0^2,8^]octa-3,6-dien- 5-carboxylate OR Methyl 3-benzoyltetracyclo[6.4.0.0^2,4^.0^3,7^]dodeca- 1(8),5,9,11-tetraen-7-carboxylate
• Formula: C21 H16 O3
• Calculated formula: C21 H16 O3
• SMILES: C1=C[C@@H]2[C@@H]3c4ccccc4[C@]1([C@]23C(=O)c1ccccc1)C(=O)OC.C1=C[C@H]2[C@H]3c4ccccc4[C@@]1([C@@]23C(=O)c1ccccc1)C(=O)OC
• Title of publication: An ethenonaphthalene and one of its photolysis products
• Authors of publication: Pokkuluri, Phani Raj; Scheffer, John R.; Trotter, James; Yap, Melvin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 4
• Pages of publication: 578 - 581
• a: 33.023 ± 0.002 Å
• b: 11.21 ± 0.001 Å
• c: 8.637 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3197.3 ± 0.8 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: 0.054
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.063
• Goodness-of-fit parameter for significantly intense reflections: 2
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No