Crystallography Open Database

Information card for entry 4035644

Preview

Coordinates	4035644.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H18 N2 O8 S4
Calculated formula	C13 H18 N2 O8 S4
SMILES	c1ccc(c2c(c(C(COS(=O)(=O)C)C)on2)N(S(=O)(=O)C)S(=O)(=O)C)s1
Title of publication	Organocatalytic Enantioselective Vinylogous Aldol Reaction of 5-Alkyl-4-Nitroisoxazoles to Paraformaldehyde.
Authors of publication	Zhu, Bo; Li, Fuyuan; Lu, Bohua; Chang, Junbiao; Jiang, Zhiyong
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	18
Pages of publication	11350 - 11358
a	8.3349 ± 0.0007 Å
b	11.2541 ± 0.0007 Å
c	11.5632 ± 0.0008 Å
α	90.401 ± 0.005°
β	110.25 ± 0.007°
γ	103.9 ± 0.006°
Cell volume	982.96 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0515
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1123
Weighted residual factors for all reflections included in the refinement	0.1204
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
227093 (current)	2019-11-11	cif/ Adding structures of 4035644 via cif-deposit CGI script.	4035644.cif