Crystallography Open Database

Information card for entry 7116314

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Structure parameters

Formula	C20 H18 Br N O2
Calculated formula	C20 H18 Br N O2
SMILES	Brc1ccc(N[C@@H](c2cc3ccccc3cc2)C(=O)OCC)cc1
Title of publication	Enantioselective synthesis of arylglycine derivatives by direct C-H oxidative cross-coupling
Authors of publication	Xiao-Hong Wei; Gang-Wei Wang; Shang-Dong Yang
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	832
a	9.6683 ± 0.0003 Å
b	5.72898 ± 0.00013 Å
c	16.9335 ± 0.0005 Å
α	90°
β	104.603 ± 0.003°
γ	90°
Cell volume	907.64 ± 0.05 Å³
Cell temperature	294.54 ± 0.1 K
Ambient diffraction temperature	294.54 ± 0.1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0418
Residual factor for significantly intense reflections	0.0409
Weighted residual factors for significantly intense reflections	0.1099
Weighted residual factors for all reflections included in the refinement	0.1113
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7116314.cif
180277	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/63.	7116314.cif
129539	2015-01-12	cif/ Adding structures of 7116314 via cif-deposit CGI script.	7116314.cif