Crystallography Open Database

Information card for entry 4032446

Preview

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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4032446.cif
197464	2017-06-05	cif/ Updating files of 4032445, 4032446 Original log message: Adding full bibliography for 4032445--4032446.cif.	4032446.cif
195597	2017-04-20	cif/ Adding structures of 4032446 via cif-deposit CGI script.	4032446.cif