Crystallography Open Database

Information card for entry 8105108

Preview

Coordinates	8105108.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H19 Cl2 N O5
Calculated formula	C19 H19 Cl2 N O5
SMILES	C(C(=O)N1CCOc2c1ccc(c2)C(=O)OC1=CC(=O)CC(C1)(C)C)(Cl)Cl
Title of publication	Crystal structure of 5,5-dimethyl-3-oxocyclohex-1-en-1-yl 4-(2,2-dichloroacetyl)-3,4-dihydro-2 H-benzo[b][1,4]oxazine-7-carboxylate, C19H19Cl2NO5
Authors of publication	Guo, You-Yuan; Wang, Huan; Ma, Xin; Fu, Ying
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	2
Pages of publication	361 - 363
a	12.675 ± 0.0018 Å
b	11.0927 ± 0.0017 Å
c	28.4 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3993 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1227
Residual factor for significantly intense reflections	0.07
Weighted residual factors for significantly intense reflections	0.1704
Weighted residual factors for all reflections included in the refinement	0.2011
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
274838 (current)	2022-05-03	cif/ Adding structures of 8105108 via cif-deposit CGI script.	8105108.cif