Crystallography Open Database

Information card for entry 7112255

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Structure parameters

Formula	C13 H16 Br N O2
Calculated formula	C13 H16 Br N O2
SMILES	Brc1ccc(cc1)[C@H](OC(=O)NC(C)C)C=C
Title of publication	Enantioselective domino reaction of CO2, amines and allyl chlorides under iridium catalysis: formation of allyl carbamates
Authors of publication	Min Zhang; Xiaoming Zhao; Shengcai Zheng
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	4455
a	9.448 ± 0.0007 Å
b	14.94 ± 0.001 Å
c	28.8691 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	4075 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.1106
Residual factor for significantly intense reflections	0.1024
Weighted residual factors for significantly intense reflections	0.268
Weighted residual factors for all reflections included in the refinement	0.2743
Goodness-of-fit parameter for all reflections included in the refinement	1.118
Diffraction radiation wavelength	1.54178 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.	7112255.cif
180236	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 7/11/22.	7112255.cif
108978	2014-04-07	cif/ Adding structures of 7112255 via cif-deposit CGI script.	7112255.cif