Information card for entry 2003505

Structure parameters

• Formula: C31 H44 O7
• Calculated formula: C31 H44 O7
• SMILES: COC(=O)[C@@]12CCC(C[C@H]2C2=CC(=O)[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)[C@H]2OC(=O)[C@@](C1(C)C)(O2)O)(C)C
• Title of publication: Triterpenoide. VII. Über die Struktur von neuen 2-oxa- und 1,2-seco-Derivaten des Olenanolsäuremethylesters
• Authors of publication: Gzella, A.; Wrzeciono, U.; Zaprutko, L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 5
• Pages of publication: 908 - 912
• a: 7.491 ± 0.001 Å
• b: 12.188 ± 0.002 Å
• c: 15.744 ± 0.003 Å
• α: 90°
• β: 97.95 ± 0.01°
• γ: 90°
• Cell volume: 1423.6 ± 0.4 ų
• Cell temperature: 293 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.05
• Goodness-of-fit parameter for significantly intense reflections: 5.2148
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No