Crystallography Open Database

Information card for entry 8107148

Preview

Coordinates	8107148.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(E)-2,2'-(3-((3-bromophenyl)imino)-5-(tert-butyl)-3H-pyrrolo [3,2,1-ij] cinnoline-2,8-diyl)bis(prop-an-2-ol)
Formula	C26 H30 Br N3 O2
Calculated formula	C26 H30 Br N3 O2
SMILES	Brc1cc(Nc2c(nnc3c2cc(cc3C#CC(C)(C)O)C(C)(C)C)C(O)(C)C)ccc1
Title of publication	Crystal structure of 4-(4-((3-bromophenyl)amino)-6-(tert-butyl)-3-(2-hydroxypropan-2-yl)cinnolin-8-yl)-2-methylbut-3-yn-2-ol, C26H30BrN3O2
Authors of publication	Yuan, Yue-Hua; Yin, Qiang-Feng; Tian, Mao-Zhong; Feng, Feng
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	4
Pages of publication	1211 - 1213
a	12.257 ± 0.003 Å
b	12.451 ± 0.003 Å
c	17.325 ± 0.003 Å
α	92.05 ± 0.03°
β	107.04 ± 0.03°
γ	93.96 ± 0.03°
Cell volume	2517.5 ± 1.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.084
Residual factor for significantly intense reflections	0.0722
Weighted residual factors for significantly intense reflections	0.1837
Weighted residual factors for all reflections included in the refinement	0.1929
Goodness-of-fit parameter for all reflections included in the refinement	1.084
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
283621 (current)	2023-05-09	cif/ Adding structures of 8107148 via cif-deposit CGI script.	8107148.cif