Crystallography Open Database

Information card for entry 1507398

Preview

Coordinates	1507398.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H9 Br N4 O3
Calculated formula	C7 H9 Br N4 O3
SMILES	n12c(nc(=O)c(n1)Br)N[C@H]([C@@H]2O)OCC.n12c(nc(=O)c(n1)Br)N[C@@H]([C@H]2O)OCC
Title of publication	Highly diastereoselective synthesis of C6-functionalized dihydroimidazotriazines.
Authors of publication	Garnier, Ethel; Guillard, Jérôme; Pasquinet, Eric; Suzenet, Franck; Poullain, Didier; Jarry, Christian; Léger, Jean-Michel; Lebret, Bruno; Guillaumet, Gérald
Journal of publication	Organic letters
Year of publication	2003
Journal volume	5
Journal issue	24
Pages of publication	4595 - 4598
a	21.859 ± 0.002 Å
b	21.859 ± 0.002 Å
c	4.215 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2014 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	86
Hermann-Mauguin space group symbol	P 42/n :2
Hall space group symbol	-P 4bc
Residual factor for all reflections	0.0481
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.0719
Weighted residual factors for all reflections included in the refinement	0.0812
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
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.	1507398.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507398.cif
53891	2012-04-20	cif/ Adding structures of 1507398 via cif-deposit CGI script.	1507398.cif