Information card for entry 1551741

Structure parameters

• Chemical name: methyl -2-cyano-3,11-dioxo-urs-1,12-dien-24-oate
• Formula: C32 H43 N O4
• Calculated formula: C32 H43 N O4
• SMILES: N#CC1=C[C@]2([C@H]([C@@](C1=O)(C)C(=O)OC)CC[C@@]1([C@@H]2C(=O)C=C2[C@]1(CC[C@@]1([C@H]2[C@H]([C@@H](CC1)C)C)C)C)C)C
• Title of publication: Crystal Structure of Methyl-2-cyano-3,11-dioxo-urs-1,12-dien-24-oate
• Authors of publication: KAPOOR, Kamini; GUPTA, Vivek K.; CHIB, Renu; SHAH, Bhahwal A.; TANEJA, Subhash C.
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2011
• Journal volume: 27
• Pages of publication: 43
• a: 7.8862 ± 0.0002 Å
• b: 17.6554 ± 0.0003 Å
• c: 20.0326 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2789.22 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0468
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No