Crystallography Open Database

Information card for entry 4037054

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Structure parameters

Formula	C32 H39 O3 P
Calculated formula	C32 H39 O3 P
SMILES	[P@](=O)(c1ccccc1)([C@H](c1ccccc1)CC(=O)c1ccc(OC)cc1)[C@H]1[C@@H](CC[C@@H](C)C1)C(C)C
Title of publication	Preparation of Optically Pure Tertiary Phosphine Oxides via the Addition of P-Stereogenic Secondary Phosphine Oxide to Activated Alkenes.
Authors of publication	Wang, Ji-Ping; Nie, Shao-Zhen; Zhou, Zhong-Yang; Ye, Jing-Jing; Wen, Jing-Hong; Zhao, Chang-Qiu
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	17
Pages of publication	7644 - 7653
a	5.9316 ± 0.0003 Å
b	16.4646 ± 0.001 Å
c	29.5614 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	2887 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1244
Residual factor for significantly intense reflections	0.0628
Weighted residual factors for significantly intense reflections	0.1208
Weighted residual factors for all reflections included in the refinement	0.1419
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation wavelength	1.54184 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.	4037054.cif
235607	2019-11-23	cif/ Adding structures of 4037054 via cif-deposit CGI script.	4037054.cif