Crystallography Open Database

Information card for entry 8107138

Preview

Coordinates	8107138.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H10 F2 N2 O3
Calculated formula	C16 H10 F2 N2 O3
SMILES	c1(cc2c(c(=O)o1)C(C(=C(O2)N)C#N)c1cc(c(cc1)F)F)C
Title of publication	Crystal structure of 2-amino-7-methyl-4-(3,4-difluoro-phenyl)-5-oxo-4H,5H-pyrano[4,3-b]pyran-3-carbonitrile, C16H10F2N2O3
Authors of publication	Zheng, Dongjing; Yang, Yige; Li, Jing
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	4
Pages of publication	1179 - 1180
a	9.4647 ± 0.0007 Å
b	11.8726 ± 0.0007 Å
c	12.5732 ± 0.0008 Å
α	90°
β	92.262 ± 0.004°
γ	90°
Cell volume	1411.76 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0489
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1259
Weighted residual factors for all reflections included in the refinement	0.1285
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
283611 (current)	2023-05-09	cif/ Adding structures of 8107138 via cif-deposit CGI script.	8107138.cif