Crystallography Open Database

Information card for entry 1543018

Preview

Coordinates	1543018.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H19 Cl N2 O7
Calculated formula	C20 H19 Cl N2 O7
SMILES	Clc1cc(n2c(OC(=O)OCC)ccc2C2=C(OC(=O)OCC)CNC2=O)ccc1
Title of publication	Synthesis, Characterization, and Antifungal Activity of Phenylpyrrole-Substituted Tetramic Acids Bearing Carbonates.
Authors of publication	Xu, Wen-Qin; Chen, Min; Wang, Kun-Yao; Ren, Zheng-Jiao; Lu, Ai-Min; Yang, Chun-Long
Journal of publication	Molecules (Basel, Switzerland)
Year of publication	2016
Journal volume	21
Journal issue	3
Pages of publication	355
a	10.044 ± 0.0009 Å
b	17.0692 ± 0.0018 Å
c	12.0304 ± 0.0012 Å
α	90°
β	95.588 ± 0.003°
γ	90°
Cell volume	2052.7 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1007
Residual factor for significantly intense reflections	0.0569
Weighted residual factors for significantly intense reflections	0.1644
Weighted residual factors for all reflections included in the refinement	0.1984
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
181481 (current)	2016-04-04	cif/ Adding structures of 1543018 via cif-deposit CGI script.	1543018.cif