Crystallography Open Database

Information card for entry 1518748

Preview

Coordinates	1518748.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H11 Br N4 O2
Calculated formula	C15 H11 Br N4 O2
SMILES	Brc1c(cccc1)c1c(nnn1Cc1ccccc1)N(=O)=O
Title of publication	Copper-Catalyzed [3 + 2] Cycloaddition/Oxidation Reactions between Nitro-olefins and Organic Azides: Highly Regioselective Synthesis of NO2-Substituted 1,2,3-Triazoles.
Authors of publication	Chen, Yunfeng; Nie, Gang; Zhang, Qi; Ma, Shan; Li, Huan; Hu, Qinquan
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	5
Pages of publication	1118 - 1121
a	10.784 ± 0.0017 Å
b	9.6655 ± 0.0016 Å
c	28.858 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3007.9 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0987
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1184
Weighted residual factors for all reflections included in the refinement	0.1363
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
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.	1518748.cif
134875	2015-04-04	cif/ Updating files of 1518747, 1518748 Original log message: Adding full bibliography for 1518747--1518748.cif.	1518748.cif
132112	2015-02-20	cif/ Adding structures of 1518748 via cif-deposit CGI script.	1518748.cif