Crystallography Open Database

Information card for entry 1560191

Preview

Coordinates	1560191.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H11 N O3
Calculated formula	C12 H11 N O3
SMILES	O1N=C2[C@@H]([C@H]1c1ccccc1C)COC2=O.O1N=C2[C@H]([C@@H]1c1ccccc1C)COC2=O
Title of publication	Acyclic nitronate olefin cycloaddition (ANOC): regio- and stereospecific synthesis of isoxazolines.
Authors of publication	Ma, Liang; Kou, Luyao; Jin, Feng; Cheng, Xionglve; Tao, Suyan; Jiang, Gangzhong; Bao, Xiaoguang; Wan, Xiaobing
Journal of publication	Chemical science
Year of publication	2020
Journal volume	12
Journal issue	2
Pages of publication	774 - 779
a	12.4596 ± 0.0007 Å
b	7.5335 ± 0.0005 Å
c	10.8814 ± 0.0007 Å
α	90°
β	92.749 ± 0.002°
γ	90°
Cell volume	1020.2 ± 0.11 Å³
Cell temperature	119.99 K
Ambient diffraction temperature	119.99 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	0.0563
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.1117
Weighted residual factors for all reflections included in the refinement	0.1264
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
267081 (current)	2021-07-05	cif/ Updating files of 1560189, 1560190, 1560191, 1560192 Original log message: Adding full bibliography for 1560189--1560192.cif.	1560191.cif
261162	2021-01-23	cif/ Adding structures of 1560189, 1560190, 1560191, 1560192 via cif-deposit CGI script.	1560191.cif