Crystallography Open Database

Information card for entry 8106883

Preview

Coordinates	8106883.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H19 N O3
Calculated formula	C18 H19 N O3
SMILES	c12ccccc1N([C@H]([C@@H](C)O2)C)C(=O)COc1ccccc1.c12ccccc1N([C@@H]([C@H](C)O2)C)C(=O)COc1ccccc1
Title of publication	Crystal structure of 1-((2R,3S)-2,3-dimethyl-2,3-dihydro-4H-benzo[b][1,4]oxazin-4-yl)-2-phenoxyethan-1-one, C18H19NO3
Authors of publication	Fu, Ying; Wang, Yun-Kai; Yang, Fei; Ye, Fei
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	2
Pages of publication	389 - 391
a	7.9928 ± 0.0016 Å
b	8.7582 ± 0.0018 Å
c	11.692 ± 0.002 Å
α	97 ± 0.03°
β	105.63 ± 0.03°
γ	99.16 ± 0.03°
Cell volume	766.4 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0582
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.1235
Weighted residual factors for all reflections included in the refinement	0.1313
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
281740 (current)	2023-03-08	cif/ Adding structures of 8106883 via cif-deposit CGI script.	8106883.cif