Information card for entry 2012567

Structure parameters

• Chemical name: Methyl 2-cyano-3,12-dioxooleana-1,9(11)-diene-28-oate
• Formula: C33 H49 N O6
• Calculated formula: C33 H49 N O6
• SMILES: C1=C(C#N)C(=O)C(C)(C)[C@H]2CC[C@@]3(C)C(=CC(=O)[C@@H]4[C@]3(C)CC[C@@]3(C(=O)OC)[C@@H]4CC(C)(C)CC3)[C@]12C.OC.O
• Title of publication: The anti-inflammatory triterpenoid methyl 2-cyano-3,12-dioxooleana-1,9(11)-dien-28-oate methanol solvate hydrate
• Authors of publication: Bore, Lothar; Honda, Tadashi; Gribble, Gordon W.; Lork, Enno; Jasinski, Jerry P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: o199 - o200
• a: 6.537 ± 0.001 Å
• b: 8.95 ± 0.001 Å
• c: 51.128 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2991.3 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.105
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.183
• Weighted residual factors for all reflections included in the refinement: 0.2112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes