Information card for entry 4032446

Structure parameters

• Formula: C38 H51 N O3
• Calculated formula: C38 H51 N O3
• SMILES: N(=O)#C[C@]12CC[C@H]([C@@H]1[C@H]1CC[C@@H]3[C@]4(CC=C(C([C@@H]4CC[C@]3([C@@]1(CC2)C)C)(C)C)c1ccc(cc1)C(=O)OC)C)C(=C)C
• Title of publication: Synthesis of HIV-Maturation Inhibitor BMS-955176 from Betulin by an Enabling Oxidation Strategy.
• Authors of publication: Ortiz, Adrian; Soumeillant, Maxime; Savage, Scott A.; Strotman, Neil A.; Haley, Matthew; Benkovics, Tamas; Nye, Jeffrey; Xu, Zhongmin; Tan, Yichen; Ayers, Sloan; Gao, Qi; Kiau, Susanne
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 9
• Pages of publication: 4958 - 4963
• a: 7.2203 ± 0.0002 Å
• b: 12.1227 ± 0.0004 Å
• c: 37.8288 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3311.14 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0399
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No