Crystallography Open Database

Information card for entry 8105405

Preview

Coordinates	8105405.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H17 N O4
Calculated formula	C14 H17 N O4
SMILES	c12cc(ccc1OCC(C)N2C(=O)COC(=O)C)C
Title of publication	Crystal structure of 2-(3,6-dimethyl-2,3-dihydro-4H-benzo[b][1,4]oxazin-4-yl)-2-oxoethyl acetate, C14H17NO4
Authors of publication	Hoang, Minh-Tu; Guo, Ke-Liang; Ye, Fei
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	5
Pages of publication	1151 - 1153
a	9.6719 ± 0.0019 Å
b	13.529 ± 0.003 Å
c	11.094 ± 0.002 Å
α	90°
β	112.31 ± 0.03°
γ	90°
Cell volume	1343 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.0613
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1327
Weighted residual factors for all reflections included in the refinement	0.1422
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

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/8105405.html