Crystallography Open Database

Information card for entry 2243192

Preview

Structure parameters

Chemical name	(<i>E</i>)-1-(Anthracen-9-yl)-3-(9-ethyl-9<i>H</i>-carbazol-3-yl)prop-2-en-1-one
Formula	C31 H23 N O
Calculated formula	C31 H23 N O
SMILES	n1(c2c(c3cc(/C=C/C(=O)c4c5ccccc5cc5ccccc45)ccc13)cccc2)CC
Title of publication	Crystal structure and theoretical studies of two π-conjugated fused-ring chalcones: (<i>E</i>)-1-(anthracen-9-yl)-3-(9-ethyl-9<i>H</i>-carbazol-3-yl)prop-2-en-1-one and (<i>E</i>)-1-(anthracen-9-yl)-3-[4-(9<i>H</i>-carbazol-9-yl)phenyl]prop-2-en-1-one
Authors of publication	Zainuri, Dian Alwani; Razak, Ibrahim Abdul; Arshad, Suhana
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	9
Pages of publication	1302 - 1308
a	9.3038 ± 0.0011 Å
b	15.0166 ± 0.0018 Å
c	16.117 ± 0.0019 Å
α	90°
β	99.286 ± 0.002°
γ	90°
Cell volume	2222.2 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0994
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.1189
Weighted residual factors for all reflections included in the refinement	0.1419
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	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
227660 (current)	2019-11-12	cif/ hkl/ Adding structures of 2243192, 2243193 via cif-deposit CGI script.	2243192.cif 2243192.hkl