Information card for entry 2014360

Structure parameters

• Chemical name: 1',5'-dimethylspiro[10,11-dihydro-5H-dibenzo[a,d]cycloheptene-5,8'- 4'-oxatricyclo[5.1.0.0^3,5^]octane]-2',6'-dione
• 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: 12.517 ± 0.001 Å
• b: 10.206 ± 0.001 Å
• c: 14.704 ± 0.002 Å
• α: 90°
• β: 111.747 ± 0.007°
• γ: 90°
• Cell volume: 1744.7 ± 0.3 ų
• Cell temperature: 223.2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.1884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.962
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No