Crystallography Open Database

Information card for entry 8107441

Preview

Coordinates	8107441.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(2-(4-methoxyphenyl)-2H-indazol-3-yl)acetonitrile, C16H13N3O1? C~16~H~13~N~3~O~1~
Formula	C16 H13 N3 O
Calculated formula	C16 H13 N3 O
SMILES	O(c1ccc(n2nc3ccccc3c2CC#N)cc1)C
Title of publication	Crystal structure of 2-(2-(4-methoxyphenyl)-2H-indazol-3-yl)acetonitrile, C16H13N3O
Authors of publication	Cui, Beibei; Mi, Xia; Zhang, Jingyu
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	2
Pages of publication	361 - 362
a	7.6087 ± 0.0004 Å
b	9.6681 ± 0.0004 Å
c	18.66 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1372.66 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0515
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.1005
Weighted residual factors for all reflections included in the refinement	0.1093
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
285107 (current)	2023-07-10	cif/ Adding structures of 8107441 via cif-deposit CGI script.	8107441.cif