Information card for entry 2003519

Structure parameters

• Chemical name: 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: O=C(OC)C1(C2(OCC(CO2)(C)C)C(=C)[C@H]2CCC[C@@H]12)C(=O)OC.O=C(OC)C1(C2(OCC(CO2)(C)C)C(=C)[C@@H]2CCC[C@H]12)C(=O)OC
• 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: 9.4915 ± 0.0011 Å
• b: 11.5618 ± 0.0014 Å
• c: 8.9687 ± 0.0009 Å
• α: 98.806 ± 0.009°
• β: 99.065 ± 0.009°
• γ: 112.364 ± 0.009°
• Cell volume: 874.02 ± 0.19 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: 0.123
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for all reflections: 0.159
• Weighted residual factors for significantly intense reflections: 0.129
• Goodness-of-fit parameter for all reflections: 1.01
• Goodness-of-fit parameter for significantly intense reflections: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No