Crystallography Open Database

Information card for entry 1540649

Preview

Coordinates	1540649.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H10 Br N2 S
Calculated formula	C10 H10 Br N3 S
SMILES	Brc1ccc(cc1)c1nnn(c1)CSC
Title of publication	Cu-Catalyzed Transformation of Alkynes and Alkenes with Azide and Dimethyl Sulfoxide Reagents.
Authors of publication	Shen, Tao; Huang, Xiaoqiang; Liang, Yu-Feng; Jiao, Ning
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	24
Pages of publication	6186 - 6189
a	7.687 ± 0.0012 Å
b	5.6405 ± 0.0009 Å
c	26.624 ± 0.004 Å
α	90°
β	97.533 ± 0.002°
γ	90°
Cell volume	1144.4 ± 0.3 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0435
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0719
Weighted residual factors for all reflections included in the refinement	0.0768
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
173607 (current)	2016-01-06	cif/ Updating files of 1540649 Original log message: Adding full bibliography for 1540649.cif.	1540649.cif
170892	2015-12-09	cif/ Adding structures of 1540649 via cif-deposit CGI script.	1540649.cif