Crystallography Open Database

Information card for entry 8106917

Preview

Coordinates	8106917.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 Cl2 N2 O2
Calculated formula	C18 H16 Cl2 N2 O2
SMILES	Clc1c(C2C(=C(OC3=C2C(=O)CC(C3)(C)C)N)C#N)c(Cl)ccc1
Title of publication	Crystal structure of 2-amino-4-(2,6-dichlorophenyl)-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromene-3-carbonitrile, C18H16Cl2N2O2
Authors of publication	Sui, Feng; Li, Jing
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	2
Pages of publication	489 - 490
a	8.5266 ± 0.0007 Å
b	11.2217 ± 0.0009 Å
c	11.5785 ± 0.0009 Å
α	113.355 ± 0.008°
β	103.305 ± 0.007°
γ	98.461 ± 0.007°
Cell volume	953.91 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0669
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1587
Weighted residual factors for all reflections included in the refinement	0.1747
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
281809 (current)	2023-03-10	cif/ Adding structures of 8106917 via cif-deposit CGI script.	8106917.cif