Crystallography Open Database

Information card for entry 4029475

Preview

Coordinates	4029475.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H22 Br2 N4 O
Calculated formula	C28 H22 Br2 N4 O
SMILES	Brc1ccc(C(=O)c2c(Nc3ccc(cc3)C)c(nc3n(nc(c23)C)C)c2ccc(Br)cc2)cc1
Title of publication	Domino Reaction of Arylglyoxals with Pyrazol-5-amines: Selective Access to Pyrazolo-Fused 1,7-Naphthyridines, 1,3-Diazocanes, and Pyrroles.
Authors of publication	Jiang, Bo; Fan, Wei; Sun, Mu-Yan; Ye, Qin; Wang, Shu-Liang; Tu, Shu-Jiang; Li, Guigen
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	11
Pages of publication	5258 - 5268
a	18.4011 ± 0.0016 Å
b	6.1969 ± 0.0005 Å
c	23.223 ± 0.002 Å
α	90°
β	105.394 ± 0.002°
γ	90°
Cell volume	2553.1 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.2586
Residual factor for significantly intense reflections	0.1119
Weighted residual factors for significantly intense reflections	0.2151
Weighted residual factors for all reflections included in the refinement	0.256
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
178473 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/94.	4029475.cif
119212	2014-07-05	cif/ Updating files of 4029474, 4029475, 4029476, 4029477 Original log message: Adding full bibliography for 4029474--4029477.cif.	4029475.cif
114391	2014-05-24	cif/ Adding structures of 4029475 via cif-deposit CGI script.	4029475.cif