Crystallography Open Database

Information card for entry 8105146

Preview

Coordinates	8105146.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H21 N5 O
Calculated formula	C27 H21 N5 O
SMILES	c1(ccccc1)C(=O)/C=C/c1cn(c2ccccc2)nc1c1c(C)n(c2ccccc2)nn1
Title of publication	Crystal structure of (E)-3-(3-(5-methyl-1-phenyl-1H-1,2,3-triazol-4-yl)-1-phenyl-1H-pyrazol-4-yl)-1-phenylprop-2-en-1-one, C27H21N5O
Authors of publication	Alotibi, Mohammed F.; Abdel-Wahab, Bakr F.; Yousif, Emad; Hegazy, Amany S.; Kariuki, Benson M.; El-Hiti, Gamal A.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	2
Pages of publication	479 - 481
a	8.1464 ± 0.0007 Å
b	10.3861 ± 0.0008 Å
c	13.2507 ± 0.0009 Å
α	84.898 ± 0.006°
β	89.413 ± 0.006°
γ	80.351 ± 0.007°
Cell volume	1100.88 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1258
Residual factor for significantly intense reflections	0.0648
Weighted residual factors for significantly intense reflections	0.1334
Weighted residual factors for all reflections included in the refinement	0.1726
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
274912 (current)	2022-05-05	cif/ Adding structures of 8105146 via cif-deposit CGI script.	8105146.cif