Crystallography Open Database

Information card for entry 8107104

Preview

Coordinates	8107104.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 N3 O4
Calculated formula	C16 H13 N3 O4
SMILES	C1(=C(C(C2=C(CCCC2=O)O1)c1ccc(cc1)N(=O)=O)C#N)N
Title of publication	The crystal structure of 2-amino-4-(4-nitrophenyl)-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile, C16H13N3O4
Authors of publication	Luo, Yunchun; Yi, Wen; Yao, Yuzhou; Zhu, Ni; Qin, Pengfei
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	4
Pages of publication	1077 - 1078
a	13.8536 ± 0.0012 Å
b	11.0922 ± 0.0007 Å
c	20.432 ± 0.002 Å
α	90°
β	108.491 ± 0.01°
γ	90°
Cell volume	2977.6 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.093
Residual factor for significantly intense reflections	0.0533
Weighted residual factors for significantly intense reflections	0.1278
Weighted residual factors for all reflections included in the refinement	0.1452
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
282772 (current)	2023-04-20	cif/ Adding structures of 8107104 via cif-deposit CGI script.	8107104.cif