Crystallography Open Database

Information card for entry 8103378

Preview

Coordinates	8103378.cif

Structure parameters

Formula	C16 H10 Br Cl2 N O2
Calculated formula	C16 H10 Br Cl2 N O2
SMILES	Brc1cc(ccc1)C1=C(COC1=O)Nc1cc(cc(c1)Cl)Cl
Title of publication	Crystal structure of 3-(3-bromophenyl)-4-(3,5-dichlorophenylamino)furan-2(5H)-one, C16H10BrCl2NO2
Authors of publication	Wan-Xi Peng; Cui Le
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2012
Journal volume	227
Journal issue	2
Pages of publication	267
a	7.6061 ± 0.0006 Å
b	9.4475 ± 0.0008 Å
c	21.6928 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	1558.8 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0819
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0788
Weighted residual factors for all reflections included in the refinement	0.0894
Goodness-of-fit parameter for all reflections included in the refinement	0.986
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
211175 (current)	2018-09-26	cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8.	8103378.cif
176728	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8103378.cif
62139	2012-07-07	cif/ Adding structures of 8103378 via cif-deposit CGI script.	8103378.cif