Crystallography Open Database

Information card for entry 8106444

Preview

Coordinates	8106444.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 Cl N2 O2
Calculated formula	C16 H13 Cl N2 O2
SMILES	C1(=C(C(C2=C(CCCC2=O)O1)c1ccc(cc1)Cl)C#N)N
Title of publication	Crystal structure of 2-amino-4-(4-chloro-phenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile, C16H13ClN2O2
Authors of publication	Li, Jingwei; Yang, Jianxiang; Tao, Qianqian; Yue, Chenxi; He, Jieli
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	1
Pages of publication	93 - 94
a	13.7576 ± 0.001 Å
b	11.0534 ± 0.0005 Å
c	19.6232 ± 0.0014 Å
α	90°
β	107.776 ± 0.008°
γ	90°
Cell volume	2841.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0579
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0977
Weighted residual factors for all reflections included in the refinement	0.1105
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
280281 (current)	2023-01-11	cif/ Adding structures of 8106444 via cif-deposit CGI script.	8106444.cif