Crystallography Open Database

Information card for entry 4033351

Preview

Coordinates	4033351.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H19 N O7 S
Calculated formula	C15 H19 N O7 S
SMILES	s1c(c(N2CCOCC2)c(c1CC(=O)OC)C(=O)OC)C(=O)OC
Title of publication	Synthesis of Polysubstituted 3-Aminothiophenes from Thioamides and Allenes via Tandem Thio-Michael Addition/Oxidative Annulation and 1,2-Sulfur Migration.
Authors of publication	Han, Teng; Wang, Yu; Li, Hong-Liang; Luo, Xiaoyan; Deng, Wei-Ping
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	3
Pages of publication	1538 - 1542
a	6.1668 ± 0.0003 Å
b	20.6407 ± 0.001 Å
c	13.3138 ± 0.0007 Å
α	90°
β	97.77 ± 0.002°
γ	90°
Cell volume	1679.12 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0704
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1262
Weighted residual factors for all reflections included in the refinement	0.1398
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
227611 (current)	2019-11-12	cif/ Updating files of 4033351 Original log message: Adding full bibliography for 4033351.cif.	4033351.cif
205196	2018-01-14	cif/ Adding structures of 4033351 via cif-deposit CGI script.	4033351.cif