Crystallography Open Database

Information card for entry 2023457

2023456 << 2023457 >> 2023458

Preview

Coordinates	2023457.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-(5-Fluoro-2-methyl-1<i>H</i>-inden-3-yl)acetonitrile
Formula	C12 H10 F N
Calculated formula	C12 H10 F N
Title of publication	Crystal structure of the possible sulindac impurity 2-(5-fluoro-2-methyl-1<i>H</i>-inden-3-yl)aceto-nitrile.
Authors of publication	Yun-Deng, Wu; Hui, Wan; Yun, Xia; Jie, Ni; Jian, Li; Hui, Zhang; Xiang-Yang, Xu; Jun, Xie
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2025
Journal volume	81
Journal issue	Pt 4
Pages of publication	341 - 344
a	7.5248 ± 0.0005 Å
b	15.1897 ± 0.001 Å
c	17.1823 ± 0.0009 Å
α	90°
β	99.176 ± 0.002°
γ	90°
Cell volume	1938.8 ± 0.2 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	4
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	0.0466
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0984
Weighted residual factors for all reflections included in the refinement	0.1046
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
299527 (current)	2025-05-03	cif/ Updating files of 2023457 Original log message: Adding full bibliography for 2023457.cif.	2023457.cif
298640	2025-03-28	cif/ Adding structures of 2023457 via cif-deposit CGI script.	2023457.cif