Information card for entry 2010189

Structure parameters

• Chemical name: Dimethyl 1-(4-acetoxy-3,5-dimethoxyphenyl)-4,7,9-trimethoxy- 8-oxospiro[4.5]deca-6,9-diene-trans-2,3-dicarboxylate acetone solvate
• Formula: C30 H38 O13
• Calculated formula: C30 H38 O13
• SMILES: O(C1=CC2(C=C(OC)C1=O)[C@H](OC)[C@H]([C@@H]([C@H]2c1cc(OC)c(OC(=O)C)c(OC)c1)C(=O)OC)C(=O)OC)C.O=C(C)C.O(C1=CC2(C=C(OC)C1=O)[C@@H](OC)[C@@H]([C@H]([C@@H]2c1cc(OC)c(OC(=O)C)c(OC)c1)C(=O)OC)C(=O)OC)C.O=C(C)C
• Title of publication: Dimethyl-1-(4-acetoxy-3,5-dimethoxyphenyl)-4,7,9-trimethoxy-8-oxospiro[4.5]deca-6,9-diene-<i>trans</i>-2,3-dicarboxylate acetone solvate
• Authors of publication: Pajunen, Aarne; Brunow, Gösta; Setälä, Harri
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 11
• Pages of publication: 1823 - 1825
• a: 9.278 ± 0.004 Å
• b: 11.635 ± 0.008 Å
• c: 15.812 ± 0.004 Å
• α: 76.46 ± 0.05°
• β: 78.46 ± 0.04°
• γ: 72.77 ± 0.05°
• Cell volume: 1569.2 ± 1.4 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.1716
• Residual factor for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections: 0.3174
• Weighted residual factors for significantly intense reflections: 0.2855
• Goodness-of-fit parameter for all reflections: 1.007
• Goodness-of-fit parameter for significantly intense reflections: 1.353
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No