Crystallography Open Database

Information card for entry 4123258

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Structure parameters

Formula	C8 H16 Cl O P
Calculated formula	C8 H16 Cl O P
SMILES	C1(C(C(C)(C)P1(=O)Cl)C)(C)C
Title of publication	A Phosphetane Catalyzes Deoxygenative Condensation of α-Keto Esters and Carboxylic Acids via P(III)/P(V)═O Redox Cycling.
Authors of publication	Zhao, Wei; Yan, Patrick K.; Radosevich, Alexander T.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	2
Pages of publication	616 - 619
a	7.7635 ± 0.0011 Å
b	6.8938 ± 0.0009 Å
c	19.576 ± 0.003 Å
α	90°
β	101.058 ± 0.002°
γ	90°
Cell volume	1028.3 ± 0.3 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0393
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.098
Goodness-of-fit parameter for all reflections included in the refinement	0.913
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4123258.cif
179034	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/32.	4123258.cif
130645	2015-02-04	cif/ Updating files of 4123257, 4123258 Original log message: Adding full bibliography for 4123257--4123258.cif.	4123258.cif
129837	2015-01-17	cif/ Adding structures of 4123258 via cif-deposit CGI script.	4123258.cif