Crystallography Open Database

Information card for entry 1517830

Preview

Coordinates	1517830.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H12 Br N3
Calculated formula	C15 H11 Br N3
Title of publication	I2/TBPB Mediated Oxidative Reaction of N-Tosylhydrazones with Anilines: Practical Construction of 1,4-Disubstituted 1,2,3-Triazoles under Metal-Free and Azide-Free Conditions.
Authors of publication	Cai, Zhong-Jian; Lu, Xin-Mou; Zi, You; Yang, Chao; Shen, Ling-Jie; Li, Jian; Wang, Shun-Yi; Ji, Shun-Jun
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	19
Pages of publication	5108 - 5111
a	7.3641 ± 0.0005 Å
b	5.6583 ± 0.0004 Å
c	31.688 ± 0.002 Å
α	90°
β	93.358 ± 0.006°
γ	90°
Cell volume	1318.12 ± 0.15 Å³
Cell temperature	291.47 ± 0.1 K
Ambient diffraction temperature	291.47 ± 0.1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/c 1
Hall space group symbol	-I 2yc
Residual factor for all reflections	0.0945
Residual factor for significantly intense reflections	0.0712
Weighted residual factors for significantly intense reflections	0.1841
Weighted residual factors for all reflections included in the refinement	0.2115
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517830.cif
124908	2014-10-06	cif/ Updating files of 1517829, 1517830 Original log message: Adding full bibliography for 1517829--1517830.cif.	1517830.cif
124225	2014-09-25	cif/ Adding structures of 1517830 via cif-deposit CGI script.	1517830.cif