Crystallography Open Database

Information card for entry 7115922

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Structure parameters

Formula	C20 H22 N O5 P
Calculated formula	C20 H22 N O5 P
SMILES	P(=O)(OCC)(OCC)C1=C(C2(N(C1=O)C)C=CC(=O)C=C2)c1ccccc1
Title of publication	Silver-catalyzed carbon-phosphorus functionalization of N-(p-methoxyaryl)propiolamides coupled with dearomatization: access to phosphorylated aza-decenones
Authors of publication	Li-Jing Wang; An-Qi Wang; Yu Xia; Xin-Xing Wu; Xue-Yuan Liu; Yong-Min Liang
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	13998
a	8.3849 ± 0.0003 Å
b	12.0609 ± 0.0004 Å
c	19.3266 ± 0.0006 Å
α	90°
β	95.801 ± 0.003°
γ	90°
Cell volume	1944.48 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0609
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1366
Weighted residual factors for all reflections included in the refinement	0.1501
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7115922.cif
180273	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/59.	7115922.cif
128133	2014-12-04	cif/ Adding structures of 7115922 via cif-deposit CGI script.	7115922.cif