Crystallography Open Database

Information card for entry 8103297

Preview

Coordinates	8103297.cif

Structure parameters

Formula	C16 H11 Br Cl N O2
Calculated formula	C16 H11 Br Cl N O2
SMILES	Brc1ccc(cc1)C1=C(COC1=O)Nc1ccc(cc1)Cl
Title of publication	Crystal structure of 3-(4-bromophenyl)-4-(4-chlorophenylamino)furan-2(5H)-one, C16H11BrClNO2
Authors of publication	Wanxi Peng; Fengjuan Wu; Lansheng Wang; Qiu Xu
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2012
Journal volume	227
Journal issue	1
Pages of publication	61
a	25.3007 ± 0.0012 Å
b	51.746 ± 0.002 Å
c	4.5806 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	5997 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0592
Residual factor for significantly intense reflections	0.0311
Weighted residual factors for significantly intense reflections	0.0587
Weighted residual factors for all reflections included in the refinement	0.0658
Goodness-of-fit parameter for all reflections included in the refinement	0.945
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.	8103297.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.	8103297.cif
52262	2012-04-09	../uploads/cif-deposit/cod/cif Adding structures of 8103297 via cif-deposit CGI script.	8103297.cif