Information card for entry 2227232

Structure parameters

• Chemical name: (+)-Methyl 3β-acetoxy-13-carboxy-19-hydroxy-11-oxo-<i>C</i>-norolean-18-en-30-oate γ-lactone
• Formula: C33 H46 O7
• Calculated formula: C33 H46 O7
• SMILES: O([C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)[C@]23C(=O)OC4=C3[C@@](CC[C@@]12C)(CC[C@@]4(C(=O)OC)C)C)C)C)C(=O)C
• Title of publication: (+)-Methyl 3β-acetoxy-13-carboxy-19-hydroxy-11-oxo-<i>C</i>-norolean-18-en-30-oate γ-lactone
• Authors of publication: Gaware, Rawindra; Czollner, Laszlo; Jordis, Ulrich; Mereiter, Kurt
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2597 - o2598
• a: 7.631 ± 0.0004 Å
• b: 16.7922 ± 0.0009 Å
• c: 22.3822 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2868.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0303
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes