Crystallography Open Database

Information card for entry 8107410

Preview

Coordinates	8107410.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H11 Br O
Calculated formula	C15 H11 Br O
SMILES	BrC1=C(c2c(OC1)cccc2)c1ccccc1
Title of publication	Synthesis and crystal structure of 3-bromo-4-phenyl-2H-chromene, C15H11BrO
Authors of publication	Tang, Yun-Hao; Li, Fei; Yang, Yu-Zhu; Pan, Wei-Dong
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	2
Pages of publication	257 - 258
a	6.0696 ± 0.0009 Å
b	10.1112 ± 0.001 Å
c	10.9318 ± 0.0013 Å
α	104.938 ± 0.01°
β	104.246 ± 0.012°
γ	97.021 ± 0.01°
Cell volume	615.82 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.103
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for significantly intense reflections	0.1103
Weighted residual factors for all reflections included in the refinement	0.1355
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation probe	x-ray
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
284518 (current)	2023-06-21	cif/ Adding structures of 8107410 via cif-deposit CGI script.	8107410.cif