Crystallography Open Database

Information card for entry 8106284

Preview

Coordinates	8106284.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 N4 O6
Calculated formula	C18 H16 N4 O6
SMILES	C1(=C(C(C2=C(CC(CC2=O)(C)C)O1)c1c(cc(cc1)N(=O)=O)N(=O)=O)C#N)N
Title of publication	Crystal structure of 2-amino-4-(2,4-dinitrophenyl)-3-cyano-7,7-dimethyl-5-oxo-4H-5,6,7,8-tetrahydrobenzo-pyran, C18H16N4O6
Authors of publication	Cui, Li-Jing; Zhang, Bin; Liu, Chun-Yan; Bian, Ming
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	5
Pages of publication	753 - 754
a	28.3976 ± 0.0019 Å
b	10.5649 ± 0.0007 Å
c	12.1155 ± 0.001 Å
α	90°
β	97.662 ± 0.007°
γ	90°
Cell volume	3602.4 ± 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	0.0786
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.1032
Weighted residual factors for all reflections included in the refinement	0.1247
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
279605 (current)	2022-11-28	cif/ Adding structures of 8106284 via cif-deposit CGI script.	8106284.cif