Crystallography Open Database

Information card for entry 2242121

Preview

Structure parameters

Chemical name	Ethyl 2-(4-methoxyphenyl)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
Formula	C14 H17 N O4
Calculated formula	C14 H17 N O4
SMILES	O1[C@H]2[C@@H](N(C[C@@H]12)C(=O)OCC)c1ccc(OC)cc1.O1[C@@H]2[C@H](N(C[C@H]12)C(=O)OCC)c1ccc(OC)cc1
Title of publication	Ethyl 2-(4-methoxyphenyl)-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate: crystal structure and Hirshfeld analysis
Authors of publication	Zukerman-Schpector, Julio; Sugiyama, Fabricia H.; Garcia, Ariel L. L.; Correia, Carlos Roque D.; Jotani, Mukesh M.; Tiekink, Edward R. T.
Journal of publication	Acta Crystallographica Section E
Year of publication	2017
Journal volume	73
Journal issue	8
Pages of publication	1218 - 1222
a	9.6467 ± 0.0009 Å
b	18.408 ± 0.001 Å
c	7.8076 ± 0.0006 Å
α	90°
β	102.071 ± 0.008°
γ	90°
Cell volume	1355.79 ± 0.18 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	0.1214
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1206
Weighted residual factors for all reflections included in the refinement	0.1472
Goodness-of-fit parameter for all reflections included in the refinement	0.995
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
198916 (current)	2017-07-22	cif/ hkl/ Adding structures of 2242121 via cif-deposit CGI script.	2242121.cif 2242121.hkl