Crystallography Open Database

Information card for entry 4032445

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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 Å³
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 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.	4032445.cif
197464	2017-06-05	cif/ Updating files of 4032445, 4032446 Original log message: Adding full bibliography for 4032445--4032446.cif.	4032445.cif
195596	2017-04-20	cif/ Adding structures of 4032445 via cif-deposit CGI script.	4032445.cif