Crystallography Open Database

Information card for entry 2311853

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Structure parameters

Chemical name	2-[Cyclohexyl(methyl)amino]-5,5-dimethyl-1,3,2λ^5^-diazaphosphinan-2-one
Formula	C12 H26 N3 O P
Calculated formula	C12 H26 N3 O P
SMILES	P1(=O)(NCC(CN1)(C)C)N(C1CCCCC1)C
Title of publication	Syntheses and structures of four new mixed-amide phosphoric triamides.
Authors of publication	Keikha, Mojtaba; Pourayoubi, Mehrdad; Tarahhomi, Atekeh; van der Lee, Arie
Journal of publication	Acta crystallographica. Section C, Structural chemistry
Year of publication	2016
Journal volume	72
Journal issue	Pt 3
Pages of publication	251 - 259
a	6.3318 ± 0.0003 Å
b	10.3065 ± 0.0005 Å
c	23.1616 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1511.5 ± 0.12 Å³
Cell temperature	175 K
Ambient diffraction temperature	175 K
Number of distinct elements	5
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	0.0625
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for all reflections	0.1244
Weighted residual factors for significantly intense reflections	0.1086
Weighted residual factors for all reflections included in the refinement	0.1207
Goodness-of-fit parameter for all reflections included in the refinement	0.9665
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
301809 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure.	2311853.cif
246139	2019-12-26	cif/ Adding structures of 2311850, 2311851, 2311852, 2311853 via cif-deposit CGI script.	2311853.cif