Information card for entry 2003989

Structure parameters

• Chemical name: Methyl 2α,3β,23-triacetoxyurs-12,18-dien-28-oate
• Formula: C37 H54 O8
• Calculated formula: C37 H54 O8
• SMILES: O([C@@H]1C[C@]2([C@H]([C@@]([C@H]1OC(=O)C)(COC(=O)C)C)CC[C@@]1([C@@H]2CC=C2[C@]1(CC[C@@]1(C2=C([C@@H](CC1)C)C)C(=O)OC)C)C)C)C(=O)C
• Title of publication: Methyl 2α,3β,23-Triacetoxyurs-12,18-dien-28-oate
• Authors of publication: Cox, P. J.; Durham, D. G.; Liu, X.; Richards, R. M. E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 10
• Pages of publication: 2135 - 2137
• a: 15.243 ± 0.006 Å
• b: 15.384 ± 0.006 Å
• c: 29.716 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6968 ± 4 ų
• Cell temperature: 120 ± 0.2 K
• Ambient diffraction temperature: 120 ± 0.2 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: 0.1029
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for all reflections: 0.0891
• Weighted residual factors for significantly intense reflections: 0.0747
• Goodness-of-fit parameter for all reflections: 0.644
• Goodness-of-fit parameter for significantly intense reflections: 0.898
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No