Information card for entry 4032445

Structure parameters

• Formula: C38 H53 N O4
• Calculated formula: C38 H53 N O4
• SMILES: ONC(=O)[C@@]12[C@@H]([C@H]3CC[C@@H]4[C@]5(CC=C(c6ccc(C(=O)OC)cc6)C([C@@H]5CC[C@]4([C@]3(C)CC2)C)(C)C)C)[C@H](C(=C)C)CC1
• 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: 10.9331 ± 0.0002 Å
• b: 10.9331 ± 0.0002 Å
• c: 54.663 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6534 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No