Information card for entry 2009598

Structure parameters

• Chemical name: Methyl 2-benzoyl-1,4-dihydro-1,4-ethenonaphthalene-3-carboxylate
• Formula: C21 H16 O3
• Calculated formula: C21 H16 O3
• SMILES: [C@H]12C=C[C@H](c3ccccc13)C(=C2C(=O)OC)C(=O)c1ccccc1
• 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: 9.772 ± 0.001 Å
• b: 11.034 ± 0.002 Å
• c: 8.174 ± 0.001 Å
• α: 92.58 ± 0.01°
• β: 111.5 ± 0.01°
• γ: 97.96 ± 0.01°
• Cell volume: 807.7 ± 0.2 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.053
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections: 0.092
• Weighted residual factors for significantly intense reflections: 0.08
• Goodness-of-fit parameter for significantly intense reflections: 2.7
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No