Crystallography Open Database

Information card for entry 2311608

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Structure parameters

Chemical name	<i>rac</i>-Phenyl (<i>N</i>-methylcyclohexylamido)(<i>p</i>-tolylamido)phosphinate
Formula	C20 H27 N2 O2 P
Calculated formula	C20 H27 N2 O2 P
SMILES	P(=O)(Nc1ccc(cc1)C)(Oc1ccccc1)N(C1CCCCC1)C
Title of publication	New rac-XP(O)(OC6H5)(NHC6H4-p-CH3) [X = N(CH3)(cyclo-C6H11) and NH(C3H5)] and rac-(C6H5CH2NH)P(O)(OC6H5)(NH-cyclo-C6H11) mixed-amide phosphinates.
Authors of publication	Pourayoubi, Mehrdad; Karimi Ahmadabad, Fatemeh; Eshtiagh-Hosseini, Hossein; Kučeráková, Monika; Eigner, Václav; Dušek, Michal
Journal of publication	Acta crystallographica. Section C, Crystal structure communications
Year of publication	2013
Journal volume	69
Journal issue	Pt 10
Pages of publication	1181 - 1185
a	12.9137 ± 0.0006 Å
b	14.6324 ± 0.0004 Å
c	10.3114 ± 0.0004 Å
α	90°
β	99.484 ± 0.004°
γ	90°
Cell volume	1921.79 ± 0.13 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0476
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.1063
Weighted residual factors for all reflections included in the refinement	0.1109
Goodness-of-fit parameter for all reflections included in the refinement	1.75
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
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.	2311608.cif
246022	2019-12-26	cif/ Adding structures of 2311608, 2311609, 2311610 via cif-deposit CGI script.	2311608.cif