Crystallography Open Database

Information card for entry 4034621

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Structure parameters

Formula	C19 H23 Cl N O4 P S
Calculated formula	C19 H23 Cl N O4 P S
SMILES	c12c(cc(cc1)Cl)[C@@H](C)N([P@@](=O)(C(C)(C)C)O2)S(=O)(=O)c1ccc(cc1)C
Title of publication	Asymmetric Library Synthesis of P-Chiral t-Butyl-Substituted Secondary and Tertiary Phosphine Oxides.
Authors of publication	Li, Shi-Guang; Yuan, Minglei; Topic, Filip; Han, Zhengxu S.; Senanayake, Chris H.; Tsantrizos, Youla S.
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	11
Pages of publication	7291 - 7302
a	12.8491 ± 0.0003 Å
b	12.8491 ± 0.0003 Å
c	22.5713 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	3227.25 ± 0.13 Å³
Cell temperature	253 ± 0.1 K
Ambient diffraction temperature	253 ± 0.1 K
Number of distinct elements	7
Space group number	169
Hermann-Mauguin space group symbol	P 61
Hall space group symbol	P 61
Residual factor for all reflections	0.0313
Residual factor for significantly intense reflections	0.0306
Weighted residual factors for significantly intense reflections	0.0832
Weighted residual factors for all reflections included in the refinement	0.0842
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation probe	x-ray
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.	4034621.cif
223099	2019-11-04	cif/ Adding structures of 4034621, 4034622 via cif-deposit CGI script.	4034621.cif