Crystallography Open Database

Information card for entry 7216737

Preview

Coordinates	7216737.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 Cl N3 O4
Calculated formula	C22 H18 Cl N3 O4
SMILES	Clc1ccc(cc1)C(=O)C1=C2NCCCCN2C(=O)C\1=C\c1ccc(N(=O)=O)cc1
Title of publication	Efficient and regioselective synthesis of bicyclic pyrrolidones or bicyclic pyridones by cyclocondensation of heterocyclic ketene aminals with nitro-phenylpropiolate
Authors of publication	Fan, Juan; Yang, Qin-Yi; He, Guojin; Xie, Xiaoguang; Zhu, Hong-You; Jin, Yi; Lin, Jun
Journal of publication	RSC Advances
Year of publication	2014
a	9.0486 ± 0.0012 Å
b	9.6016 ± 0.0013 Å
c	11.8421 ± 0.0016 Å
α	99.276 ± 0.002°
β	100.169 ± 0.002°
γ	99.535 ± 0.002°
Cell volume	979.3 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0897
Residual factor for significantly intense reflections	0.0489
Weighted residual factors for significantly intense reflections	0.1138
Weighted residual factors for all reflections included in the refinement	0.1385
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
180498 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/67.	7216737.cif
117994	2014-06-23	cif/ Adding structures of 7216736, 7216737 via cif-deposit CGI script.	7216737.cif