Crystallography Open Database

Information card for entry 4027933

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Structure parameters

Formula	C13 H16 Br2 N2 O4
Calculated formula	C13 H16 Br2 N2 O4
SMILES	BrC(Br)([C@@H](c1ccccc1)NC(=O)OC(C)(C)C)N(=O)=O
Title of publication	Approach to Vicinalt-Boc-amino Dibromides via Catalytic Aminobromination of Nitrostyrenes without Using Chromatography and Recrystallization
Authors of publication	Hao Sun; Jianlin Han; Padmanabha V. Kattamuri; Yi Pan; Guigen Li
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	1171 - 1175
a	6.0202 ± 0.001 Å
b	9.5695 ± 0.0015 Å
c	28.79 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1658.6 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0659
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.1013
Weighted residual factors for all reflections included in the refinement	0.1091
Goodness-of-fit parameter for all reflections included in the refinement	0.749
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027933.cif
178089	2016-03-10	cif/4 Fixing Z values and formulae	4027933.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4027933.cif
93980	2014-01-21	cif/ Adding structures of 4027933 via cif-deposit CGI script.	4027933.cif