Crystallography Open Database

Information card for entry 8106383

Preview

Coordinates	8106383.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H27 Br O2
Calculated formula	C23 H27 Br O2
SMILES	BrC(=C\c1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)/C(=O)c1ccccc1
Title of publication	Crystal structure of (Z)-2-bromo-3-(3,5-di-tert-butyl-4-hydroxyphenyl)-1-phenylprop-2-en-1-one, C23H27BrO2
Authors of publication	Khalilov, Ali N.; Asgarova, Ayten R.; Gurbanov, Atash V.; Maharramov, Abel M.; Nagiyev, Farid N.; Brito, Iván
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	233
Journal issue	6
Pages of publication	1019 - 1020
a	10.32 ± 0.0018 Å
b	15.905 ± 0.003 Å
c	12.913 ± 0.002 Å
α	90°
β	97.683 ± 0.004°
γ	90°
Cell volume	2100.5 ± 0.6 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.044
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for significantly intense reflections	0.0809
Weighted residual factors for all reflections included in the refinement	0.0872
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
279858 (current)	2022-12-13	cif/ Adding structures of 8106383 via cif-deposit CGI script.	8106383.cif