Crystallography Open Database

Information card for entry 8107248

Preview

Coordinates	8107248.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H17 Br O3
Calculated formula	C19 H17 Br O3
SMILES	Brc1cc2C(=O)/C(=C/c3cc(cc(c3)OC)OC)CCc2cc1
Title of publication	Crystal structure of (E)-7-bromo-2-(3,5-dimethoxybenzylidene)-3,4-dihydronaphthalen-1(2H)-one, C19H17BrO3
Authors of publication	Zhang, Yu-Long; Liu, Shu-Lian; Hou, Gui-Ge; Wang, Lei; Zhang, Xiao-Fan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	5
Pages of publication	907 - 909
a	8.2887 ± 0.0007 Å
b	8.419 ± 0.0012 Å
c	13.1164 ± 0.0015 Å
α	93.634 ± 0.011°
β	90.609 ± 0.009°
γ	118.201 ± 0.011°
Cell volume	804.17 ± 0.18 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 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	0.0862
Residual factor for significantly intense reflections	0.0738
Weighted residual factors for significantly intense reflections	0.1561
Weighted residual factors for all reflections included in the refinement	0.1614
Goodness-of-fit parameter for all reflections included in the refinement	1.153
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
283954 (current)	2023-05-23	cif/ Adding structures of 8107248 via cif-deposit CGI script.	8107248.cif