Crystallography Open Database

Information card for entry 2021520

2021519 << 2021520 >> 2021521

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Structure parameters

Chemical name	2-Bromo-3-(3-<i>tert</i>-butyl-5-bromo-4-hydroxyphenyl)-3-methoxy-1-phenylpropan-1-one
Formula	C20 H22 Br2 O3
Calculated formula	C20 H22 Br2 O3
SMILES	Br[C@H](C(=O)c1ccccc1)[C@@H](OC)c1cc(c(O)c(Br)c1)C(C)(C)C.Br[C@@H](C(=O)c1ccccc1)[C@H](OC)c1cc(c(O)c(Br)c1)C(C)(C)C
Title of publication	Hydrogen and halogen bonding in the haloetherification products in chalcone
Authors of publication	Asgarova, Aytan R.; Khalilov, Ali N.; Brito, Ivan; Maharramov, Abel M.; Shikhaliyev, Namiq G.; Cisterna, Jonathan; Cárdenas, Alejandro; Gurbanov, Atash V.; Zubkov, Fedor I.; Mahmudov, Kamran T.
Journal of publication	Acta Crystallographica Section C
Year of publication	2019
Journal volume	75
Journal issue	3
a	9.6343 ± 0.0005 Å
b	19.5472 ± 0.001 Å
c	10.9965 ± 0.0006 Å
α	90°
β	91.584 ± 0.002°
γ	90°
Cell volume	2070.11 ± 0.19 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 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	0.0764
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.1059
Weighted residual factors for all reflections included in the refinement	0.1165
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
213721 (current)	2019-02-20	cif/ hkl/ Adding structures of 2021519, 2021520, 2021521 via cif-deposit CGI script.	2021520.cif 2021520.hkl