Crystallography Open Database

Information card for entry 8105221

Preview

Coordinates	8105221.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(<i>E<i>)-2-(((2-(1H-indol-3-yl)ethyl)iminio)methyl)-6-bromophenolate
Formula	C17 H15 Br N2 O
Calculated formula	C17 H15 Br N2 O
SMILES	Brc1c([O-])c(/C=[NH+]/CCc2c3c([nH]c2)cccc3)ccc1
Title of publication	The crystal structure of (E)-2-(((2-(1H-indol-3-yl)ethyl)iminio)methyl)-6-bromophenolate, C17H15N2BrO
Authors of publication	Xi-Shi, Tai; Xiao-Jing, Zhou; Li-Li, Liu; Shu-Hua, Cao; Li-Hua, Wang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	3
Pages of publication	571 - 572
a	8.9886 ± 0.0008 Å
b	8.2159 ± 0.0007 Å
c	20.164 ± 0.002 Å
α	90°
β	92.58 ± 0.009°
γ	90°
Cell volume	1487.6 ± 0.2 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0493
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0666
Weighted residual factors for all reflections included in the refinement	0.0716
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation probe	x-ray
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
275334 (current)	2022-05-11	cif/ Adding structures of 8105221 via cif-deposit CGI script.	8105221.cif