Crystallography Open Database

Information card for entry 4118158

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Structure parameters

Formula	C15 H17 Br N2 O4
Calculated formula	C15 H17 Br N2 O4
SMILES	Br[C@H]([C@H](NC(=O)OCc1ccccc1)N1C(=O)CCC1=O)C
Title of publication	Highly Enantioselective Electrophilic α-Bromination of Enecarbamates: Chiral Phosphoric Acid and Calcium Phosphate Salt Catalysts
Authors of publication	Aurélien Alix; Claudia Lalli; Pascal Retailleau; Géraldine Masson
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	10389 - 10392
a	13.7772 ± 0.0009 Å
b	9.085 ± 0.0002 Å
c	13.841 ± 0.0009 Å
α	90°
β	152.431 ± 0.011°
γ	90°
Cell volume	801.8 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 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	0.0322
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0753
Weighted residual factors for all reflections included in the refinement	0.0793
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4118158.cif
178952	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/81.	4118158.cif
75679	2013-03-12	cif/ Adding structures of 4118158 via cif-deposit CGI script.	4118158.cif