Crystallography Open Database

Information card for entry 1560192

Preview

Coordinates	1560192.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H11 N O3
Calculated formula	C12 H11 N O3
SMILES	C[C@@H]1[C@@H]2C(C(=O)O1)=NO[C@H]2c1ccccc1.C[C@H]1[C@H]2C(C(=O)O1)=NO[C@@H]2c1ccccc1
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	9.4978 ± 0.0007 Å
b	19.9607 ± 0.0013 Å
c	11.2962 ± 0.0008 Å
α	90°
β	91.786 ± 0.002°
γ	90°
Cell volume	2140.5 ± 0.3 Å³
Cell temperature	120.04 K
Ambient diffraction temperature	120.04 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	0.0835
Residual factor for significantly intense reflections	0.0523
Weighted residual factors for significantly intense reflections	0.134
Weighted residual factors for all reflections included in the refinement	0.1609
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
275434 (current)	2022-05-16	cif/1 Fixing some Z values and formulae	1560192.cif
267081	2021-07-05	cif/ Updating files of 1560189, 1560190, 1560191, 1560192 Original log message: Adding full bibliography for 1560189--1560192.cif.	1560192.cif
261162	2021-01-23	cif/ Adding structures of 1560189, 1560190, 1560191, 1560192 via cif-deposit CGI script.	1560192.cif