Crystallography Open Database

Information card for entry 7129627

Preview

Coordinates	7129627.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H22 N O5 P
Calculated formula	C20 H22 N O5 P
SMILES	P(=O)(OCC)(OCC)C1=C(c2ccccc2)C2(N(C1=O)C)C=CC(=O)C=C2
Title of publication	Radical-induced denitration of <i>N</i>-(<i>p</i>-nitrophenyl)propiolamides coupled with dearomatization: access to phosphonylated/trifluoromethylated azaspiro[4.5]-trienones.
Authors of publication	Mo, Kangdong; Zhou, Xiaocong; Wu, Ju; Zhao, Yufen
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	58
Journal issue	9
Pages of publication	1306 - 1309
a	8.4032 ± 0.0002 Å
b	12.0627 ± 0.0004 Å
c	19.3355 ± 0.0006 Å
α	90°
β	95.819 ± 0.001°
γ	90°
Cell volume	1949.85 ± 0.1 Å³
Cell temperature	303 ± 2 K
Ambient diffraction temperature	303 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	0.0563
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1398
Weighted residual factors for all reflections included in the refinement	0.1479
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
297561 (current)	2025-02-01	cif/7 Fixing Z values and formulae	7129627.cif
272302	2022-01-28	cif/ Adding structures of 7129627, 7129628 via cif-deposit CGI script.	7129627.cif