Crystallography Open Database

Information card for entry 8107448

Preview

Coordinates	8107448.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H13 F N2 O2
Calculated formula	C18 H13 F N2 O2
SMILES	Fc1c(cccc1)C(=O)n1c2c(c(c1C)C#N)cc(OC)cc2
Title of publication	The crystal structure of 1-(2-fluorobenzoyl)-5-methoxy-2-methyl-1H-indole-3-carbonitrile, C18H13FN2O2
Authors of publication	Siyuan, Ma; Mengping, Guo
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	2
Pages of publication	385 - 387
a	13.8082 ± 0.0004 Å
b	9.7555 ± 0.0003 Å
c	21.8116 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2938.15 ± 0.16 Å³
Cell temperature	293 ± 0.1 K
Ambient diffraction temperature	293 ± 0.1 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0504
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.1034
Weighted residual factors for all reflections included in the refinement	0.1131
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
285114 (current)	2023-07-10	cif/ Adding structures of 8107448 via cif-deposit CGI script.	8107448.cif