Information card for entry 2005928

Structure parameters

• Chemical name: (±)Methyl (1α,1aα,3aα,6aα,6bα)-1a-ethenyl-octahydro- 6a-methoxy-2,2- dimethyl-3,6-dioxacyclobut[cd]indene-1-carboxylate
• Formula: C15 H22 O5
• Calculated formula: C15 H22 O5
• SMILES: O1C([C@@]2([C@H]([C@@]3(OCC[C@H]1[C@H]23)OC)C(=O)OC)C=C)(C)C.O1C([C@]2([C@@H]([C@]3(OCC[C@@H]1[C@@H]23)OC)C(=O)OC)C=C)(C)C
• Title of publication: A Novel Tricyclic Cyclobutanone Ketal
• Authors of publication: Britten, J. F.; Kassam, K.; Warkentin, J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 2
• Pages of publication: 243 - 245
• a: 14.438 ± 0.005 Å
• b: 8.697 ± 0.005 Å
• c: 11.964 ± 0.007 Å
• α: 90°
• β: 98.44 ± 0.04°
• γ: 90°
• Cell volume: 1486 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 23 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: 0.1895
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for all reflections: 0.1644
• Weighted residual factors for significantly intense reflections: 0.1077
• Goodness-of-fit parameter for all reflections: 1.01
• Goodness-of-fit parameter for significantly intense reflections: 1.189
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No