Crystallography Open Database

Information card for entry 2243193

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Structure parameters

Chemical name	(<i>E</i>)-1-(Anthracen-9-yl)-3-[4-(9<i>H</i>-carbazol-9-yl)phenyl]prop-2-en-1-one
Formula	C35 H23 N O
Calculated formula	C35 H23 N O
SMILES	n1(c2ccc(/C=C/C(=O)c3c4ccccc4cc4ccccc34)cc2)c2ccccc2c2ccccc12
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	18.019 ± 0.003 Å
b	29.214 ± 0.004 Å
c	9.5503 ± 0.0013 Å
α	90°
β	97.637 ± 0.002°
γ	90°
Cell volume	4982.8 ± 1.3 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	0.2044
Residual factor for significantly intense reflections	0.0839
Weighted residual factors for significantly intense reflections	0.1264
Weighted residual factors for all reflections included in the refinement	0.1694
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
301807 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure.	2243193.cif 2243193.hkl
227660	2019-11-12	cif/ hkl/ Adding structures of 2243192, 2243193 via cif-deposit CGI script.	2243193.cif 2243193.hkl