Information card for entry 2014361

Structure parameters

• Formula: C23 H20 O3
• Calculated formula: C23 H20 O3
• SMILES: O=C1[C@@]2(O[C@@H]2C(=O)[C@@]2([C@H]1C12c2ccccc2CCc2ccccc12)C)C.O=C1[C@]2(O[C@H]2C(=O)[C@]2([C@@H]1C12c2ccccc2CCc2ccccc12)C)C
• Title of publication: Two conformers of 10,11-dihydro-5<i>H</i>-dibenzo[<i>a</i>,<i>d</i>]cycloheptene spiro-linked with homobenzoquinone epoxide
• Authors of publication: Asahara, Haruyasu; Koizumi, Takuya; Mochizuki, Eiko; Oshima, Takumi
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o136 - o138
• a: 9.4653 ± 0.0003 Å
• b: 14.6974 ± 0.0004 Å
• c: 25.389 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3532 ± 0.19 ų
• Cell temperature: 213.2 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 significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.1761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.9
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No