Information card for entry 2013214

Structure parameters

• Chemical name: Dimethyl 4aβ-methyl-6-methoxy-9-oxo-1,2,3,4,4a,9,10,10aβ- octahydrophenanthrene-1,1-dicarboxylate
• Formula: C20 H24 O6
• Calculated formula: C20 H24 O6
• SMILES: O(c1cc2[C@]3(CCCC([C@H]3CC(=O)c2cc1)(C(=O)OC)C(=O)OC)C)C
• Title of publication: Dimethyl 6-methoxy-4aβ-methyl-9-oxo-1,2,3,4,4a,9,10,10aβ-octahydrophenanthrene-1,1-dicarboxylate
• Authors of publication: Swastik Mondal; Monika Mukherjee; Arnab Roy; Debabrata Mukherjee
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 3
• Pages of publication: o132 - o134
• a: 9.491 ± 0.004 Å
• b: 13.541 ± 0.005 Å
• c: 14.051 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1805.8 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes