Information card for entry 2009138

Structure parameters

• Chemical name: 14,14-Dimethyl-12-oxa-tricyclo[9.2.1.03,8]tetradeca- 3,5,7-trien-13-one
• Formula: C15 H18 O2
• Calculated formula: C15 H13.5 O2
• SMILES: O=C1O[C@@H]2C([C@H]1Cc1ccccc1CC2)(C)C.O=C1O[C@H]2C([C@@H]1Cc1ccccc1CC2)(C)C
• Title of publication: Configurational analysis of 14,14-dimethyl-12-oxatricyclo[9.2.1.0^3,8^]tetradeca-3,5,7-trien-13-one
• Authors of publication: Zimmer, Reinhold; Zahn, Gernot; Khan, Faiz Ahmed; Reissig, Hans-Ulrich
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 1941 - 1943
• a: 10.7311 ± 0.0007 Å
• b: 23.123 ± 0.002 Å
• c: 11.0657 ± 0.0008 Å
• α: 90°
• β: 112.043 ± 0.004°
• γ: 90°
• Cell volume: 2545.1 ± 0.3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0943
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes