Crystallography Open Database

Information card for entry 8107497

Preview

Coordinates	8107497.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-methoxy-4-(methoxycarbonyl)phenyl 2-chloro-4-fluorobenzoate
Formula	C16 H12 Cl F O5
Calculated formula	C16 H12 Cl F O5
SMILES	COC(=O)c1ccc(c(c1)OC)OC(=O)c1ccc(cc1Cl)F
Title of publication	Crystal structure of 2-methoxy-4-(methoxy-carbonyl)phenyl 2-chloro-4-fluorobenzoate, C16H12ClFO5
Authors of publication	Xiong, Xin-Ting; Xiao, Pan-Lei; Ou-Yang, Xiao-Hui; Nie, Xu-Liang; Song, Xiu-Ying
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	3
Pages of publication	571 - 573
a	14.7536 ± 0.0006 Å
b	7.8281 ± 0.0003 Å
c	14.0501 ± 0.0007 Å
α	90°
β	111.174 ± 0.005°
γ	90°
Cell volume	1513.13 ± 0.12 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0465
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0806
Weighted residual factors for all reflections included in the refinement	0.0865
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
286370 (current)	2023-09-18	cif/ Adding structures of 8107497 via cif-deposit CGI script.	8107497.cif