Crystallography Open Database

Information card for entry 8107144

Preview

Coordinates	8107144.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H16 N4 O8
Calculated formula	C21 H16 N4 O8
SMILES	C1(=C(C(c2c(c3c(cccc3)oc2=O)O1)c1ccc(cc1N(=O)=O)N(=O)=O)C#N)N.CCO
Title of publication	Crystal structure of 2-amino-4-(2,4-dinitrophenyl)-5-oxo-4H,5H-pyrano[3,2-c]chromene-3-carbonitrile – ethanol (1:1), C21H16N4O8
Authors of publication	Zhou, Wei-Hua
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	4
Pages of publication	1201 - 1202
a	8.3222 ± 0.0006 Å
b	10.8926 ± 0.0007 Å
c	11.6941 ± 0.0008 Å
α	78.182 ± 0.006°
β	86.96 ± 0.006°
γ	76.646 ± 0.006°
Cell volume	1009.53 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0725
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.1657
Weighted residual factors for all reflections included in the refinement	0.185
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
283617 (current)	2023-05-09	cif/ Adding structures of 8107144 via cif-deposit CGI script.	8107144.cif