Information card for entry 2234470

Structure parameters

• Chemical name: (3β,18β,20β)-<i>N</i>-Ethoxycarbonylmethyl-3-nitrato-11-oxoolean-12-ene-29- carboxamide methanol monosolvate
• Formula: C35 H56 N2 O8
• Calculated formula: C35 H56 N2 O8
• SMILES: O(N(=O)=O)[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2C(=O)C=C2[C@]1(CC[C@@]1([C@H]2C[C@](CC1)(C(=O)NCC(=O)OCC)C)C)C)C)C.OC
• Title of publication: (3β,18β,20β)-<i>N</i>-Ethoxycarbonylmethyl-3-nitrato-11-oxoolean-12-ene-29-carboxamide methanol monosolvate
• Authors of publication: Czollner, Laszlo; Jordis, Ulrich; Mereiter, Kurt
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1229 - o1230
• a: 10.1598 ± 0.0008 Å
• b: 11.1275 ± 0.0009 Å
• c: 30.387 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3435.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0519
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes