Information card for entry 2232362

Structure parameters

• Common name: 1361 LCz-1081-1-1 18beta-GA-propargylamide
• Chemical name: Propargylaminyl 3α-hydroxy-11-oxo-18β-olean-12-en-29-oate
• Formula: C33 H49 N O3
• Calculated formula: C33 H49 N O3
• SMILES: 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#C)C)C)C)C)C
• Title of publication: Propargylaminyl 3α-hydroxy-11-oxo-18β-olean-12-en-29-oate
• Authors of publication: Czollner, Laszlo; Jordis, Ulrich; Mereiter, Kurt
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o3052 - o3053
• a: 6.7534 ± 0.0008 Å
• b: 13.4879 ± 0.0016 Å
• c: 31.132 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2835.8 ± 0.6 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: 0.034
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes