Crystallography Open Database

Information card for entry 2311294

Preview

Coordinates	2311294.cif
Original IUCr paper	HTML

Structure parameters

Common name	3-(bromoacetyl)-6-chloro-2H-chromen-2-one
Chemical name	3-Bromoacetyl-6-chloro-2<i>H</i>-1-benzopyran-2-one
Formula	C11 H6 Br Cl O3
Calculated formula	C11 H6 Br Cl O3
SMILES	BrCC(=O)c1c(=O)oc2c(c1)cc(Cl)cc2
Title of publication	Crystal structure of 3-bromo-acetyl-6-chloro-2H-1-benzo-pyran-2-one.
Authors of publication	Chennuru, Ramanaiah; Maddimsetti, Balaji; Gundlapalli, Suman; Babu, R. Ravi Chandra; Mahapatra, Sudarshan
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2015
Journal volume	71
Journal issue	Pt 8
Pages of publication	o615 - 6
a	12.577 ± 0.0002 Å
b	5.7977 ± 0.0001 Å
c	14.839 ± 0.0003 Å
α	90°
β	94.679 ± 0.002°
γ	90°
Cell volume	1078.42 ± 0.03 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0451
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0734
Weighted residual factors for all reflections included in the refinement	0.0762
Goodness-of-fit parameter for all reflections included in the refinement	0.954
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
245766 (current)	2019-12-25	cif/ Adding structures of 2311294 via cif-deposit CGI script.	2311294.cif