Crystallography Open Database

Information card for entry 7056754

Preview

Structure parameters

Formula	C22 H19 Br2 N O
Calculated formula	C22 H19 Br2 N O
SMILES	Br[C@@H]([C@@H](Br)c1ccccc1)C(=O)N(c1ccccc1)Cc1ccccc1.Br[C@H]([C@H](Br)c1ccccc1)C(=O)N(c1ccccc1)Cc1ccccc1
Title of publication	Dibromination of alkenes with LiBr and H2O2 under mild conditions
Authors of publication	Martins, Nayara Silva; Alberto, Eduardo E.
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	1
Pages of publication	161
a	9.8099 ± 0.0005 Å
b	14.0372 ± 0.0007 Å
c	14.7788 ± 0.0011 Å
α	90°
β	90.878 ± 0.006°
γ	90°
Cell volume	2034.9 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0775
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.1058
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
301851 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure.	7056754.cif
296814	2024-12-10	Changed data name '_diffrn_reflns_point_group_measured_fraction_ful' to '_diffrn_reflns_point_group_measured_fraction_full' in multiple entries.	7056754.cif
230229	2019-11-17	cif/ Updating files of 7056754 Original log message: Adding full bibliography for 7056754.cif.	7056754.cif
203409	2017-11-21	cif/ Adding structures of 7056754 via cif-deposit CGI script.	7056754.cif