Information card for entry 2003518

Structure parameters

• Chemical name: Spiro[(4',4'-dimethyl-2',6'-dioxa-cyclohexane)- 1',3-(trans-4-methylene-bicyclo[3.3.0]octane)]-2,2-dimethylcarboxylate Spiro[(4',4'-dimethyl-2',6'-dioxa-cyclohexane)- 1',3-(cis-4-methylene-bicyclo[3.3.0]octane)]-2,2-dimethylcarboxylate
• Formula: C18 H26 O6
• Calculated formula: C18 H26 O6
• SMILES: COC(=O)C1(C(=O)OC)C2CCCC2C(=C)C21OCC(CO2)(C)C
• Title of publication: <i>cis</i>- and <i>trans</i>-Dimethyl Spiro[(4',4'-dimethyl-2',6'-dioxacyclohexane)-1',3-(4-methylenebicyclo[3.3.0]octane)]-2,2-dicarboxylate
• Authors of publication: Yamada, T.; Uekusa, H.; Ohashi, Y.; Yamago, S.; Wang, X. Q.; Nakamura, E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 6
• Pages of publication: 1137 - 1139
• a: 8.96 ± 0.004 Å
• b: 11.507 ± 0.006 Å
• c: 8.889 ± 0.007 Å
• α: 97.29 ± 0.05°
• β: 97.71 ± 0.05°
• γ: 105.58 ± 0.03°
• Cell volume: 862 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.147
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for all reflections: 0.198
• Weighted residual factors for significantly intense reflections: 0.154
• Goodness-of-fit parameter for all reflections: 1.015
• Goodness-of-fit parameter for significantly intense reflections: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No