Crystallography Open Database

Information card for entry 1532488

Preview

Coordinates	1532488.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H10 Br N3 O2
Calculated formula	C15 H10 Br N3 O2
SMILES	Brc1ccc(N2C(=O)NN=C(C2=O)c2ccccc2)cc1
Title of publication	Cascade reactions of nitrogen-substituted isocyanates: a new tool in heterocyclic chemistry
Authors of publication	Vincent-Rocan, Jean-François; Ivanovich, Ryan A.; Clavette, Christian; Leckett, Kyle; Bejjani, Julien; Beauchemin, André M.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	1
Pages of publication	315
a	5.2396 ± 0.0012 Å
b	10.766 ± 0.002 Å
c	12.305 ± 0.002 Å
α	97.556 ± 0.01°
β	93.106 ± 0.012°
γ	95.573 ± 0.01°
Cell volume	683.3 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0419
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0846
Weighted residual factors for all reflections included in the refinement	0.0891
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
175927 (current)	2016-02-05	cif/ Updating files of 1532488, 1532489 Original log message: Adding full bibliography for 1532488--1532489.cif.	1532488.cif
158261	2015-09-24	cif/ Adding structures of 1532488, 1532489 via cif-deposit CGI script.	1532488.cif