Crystallography Open Database

Information card for entry 8105501

Preview

Coordinates	8105501.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H16 N2 O4
Calculated formula	C13 H16 N2 O4
SMILES	O1C(=O)N(N([C@@H](C1)c1ccccc1)C)C(=O)OCC
Title of publication	Crystal structure of ethyl 4-methyl-2-oxo-5-phenyl-1,3,4-oxadiazinane-3-carboxylate, C13H16N2O4
Authors of publication	Caracelli, Ignez; Zukerman-Schpector, Julio; Rodrigues, Alessandro; Vinhato, Elisângela; Olivato, Paulo R.; Tiekink, Edward R.T.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	6
Pages of publication	1485 - 1487
a	6.7876 ± 0.0002 Å
b	8.8984 ± 0.0002 Å
c	22.3399 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1349.3 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0447
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0898
Weighted residual factors for all reflections included in the refinement	0.0947
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
276232 (current)	2022-06-24	cif/ Adding structures of 8105501 via cif-deposit CGI script.	8105501.cif