Information card for entry 2009438

Structure parameters

• Chemical name: 8b-Methyl 4b-(1-hydroxyethyl)-4b,8b,8c,8d-tetrahydrodibenzo [a,f]cyclopropa[cd]pentalene-8b,8c-dicarboxylate carbolactone
• Formula: C21 H16 O4
• Calculated formula: C21 H16 O4
• SMILES: O1C(=O)[C@@]23[C@]4(c5ccccc5[C@@H]2[C@@]3(c2ccccc42)C(=O)OC)[C@H]1C.O1C(=O)[C@]23[C@@]4(c5ccccc5[C@H]2[C@]3(c2ccccc42)C(=O)OC)[C@@H]1C
• Title of publication: Structure of a cyclopropapentalene photolysis product of a dibenzobarrelene ester lactone
• Authors of publication: Pokkuluri, Phani Raj; Trotter, James
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 2
• Pages of publication: 281 - 283
• a: 8.1129 ± 0.0009 Å
• b: 13.1445 ± 0.0009 Å
• c: 15.646 ± 0.001 Å
• α: 90°
• β: 98.162 ± 0.008°
• γ: 90°
• Cell volume: 1651.6 ± 0.2 ų
• Cell temperature: 294 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.065
• Goodness-of-fit parameter for significantly intense reflections: 1.96
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CopperKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No