Information card for entry 2012619

Structure parameters

• Common name: 3,4-(4-methoxybenzo):8,9-benzo-bicyclo[4.4.1]undeca-3,9-dien-11-one ethylene acetal
• Chemical name: 5-methoxyspiro[tetracyclo[8.8.1.0^3,8^.0^12,17^]nonadeca-3,5,7,12,14,16-hexene- 19,2'-[1,3]dioxolane]
• Formula: C22 H24 O3
• Calculated formula: C22 H24 O3
• SMILES: c12cc(ccc1C[C@H]1Cc3c(C[C@@H](C2)C21OCCO2)cccc3)OC.c12cc(ccc1C[C@@H]1Cc3c(C[C@H](C2)C21OCCO2)cccc3)OC
• Title of publication: 3,4-(4-Methoxybenzo):8,9-benzobicyclo[4.4.1]undeca-3,8-dien-11-one ethylene acetal
• Authors of publication: Liu, Xiaoming; Kilner, Colin A.; Halcrow, Malcolm A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 4
• Pages of publication: o218 - o219
• a: 13.3194 ± 0.0003 Å
• b: 7.7311 ± 0.0001 Å
• c: 16.5545 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1704.68 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes