Crystallography Open Database

Information card for entry 7156876

Preview

Coordinates	7156876.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5-methyl-3-(4-nitrophenyl)-5,6a-dihydroisothiazolo[5,4-d]isoxazol-6(3aH)-one 4,4-dioxide
Formula	C11 H9 N3 O6 S
Calculated formula	C11 H9 N3 O6 S
Title of publication	Copper nitrate-mediated synthesis of 3-aryl isoxazolines and isoxazoles from olefinic azlactones.
Authors of publication	Lin, Yifan; Zhang, Ke; Gao, Mingchun; Jiang, Zheyi; Liu, Jiajie; Ma, Yurui; Wang, Haoyu; Tan, Qitao; Xiao, Junjie; Xu, Bin
Journal of publication	Organic & biomolecular chemistry
Year of publication	2019
Journal volume	17
Journal issue	22
Pages of publication	5509 - 5513
a	6.495 ± 0.003 Å
b	17.713 ± 0.008 Å
c	21.586 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	2483 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0504
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.1022
Weighted residual factors for all reflections included in the refinement	0.111
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
225059 (current)	2019-11-08	cif/ Updating files of 7156876 Original log message: Adding full bibliography for 7156876.cif.	7156876.cif
215388	2019-05-22	cif/ Adding structures of 7156876 via cif-deposit CGI script.	7156876.cif