Crystallography Open Database

Information card for entry 4036481

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Structure parameters

Formula	C20 H23 N2 O3 P
Calculated formula	C20 H23 N2 O3 P
SMILES	P1(=O)(N(c2ccccc2)CCN1c1ccccc1)C(=C)CC(=O)OCC
Title of publication	Utility of Bifunctional N-Heterocyclic Phosphine (NHP)-Thioureas for Metal-Free Carbon-Phosphorus Bond Construction toward Regio- and Stereoselective Formation of Vinylphosphonates.
Authors of publication	Mulla, Karimulla; Aleshire, Kyle L.; Forster, Paul M.; Kang, Jun Yong
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	1
Pages of publication	77 - 88
a	18.5763 ± 0.0009 Å
b	9.734 ± 0.0005 Å
c	19.8284 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	3585.4 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	99.91 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0388
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0768
Weighted residual factors for all reflections included in the refinement	0.0807
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
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.	4036481.cif
234751	2019-11-23	cif/ Adding structures of 4036481 via cif-deposit CGI script.	4036481.cif