Crystallography Open Database

Information card for entry 4026318

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Structure parameters

Formula	C10 H14 Br N3 O4
Calculated formula	C10 H14 Br N3 O4
SMILES	Brc1n([C@](C(=O)OC)(CNC(=O)OC)C)ccn1
Title of publication	Stereocontrolled Ring-Opening of a Hindered Sulfamidate with Nitrogen-Containing Aromatic Heterocycles: Synthesis of Chiral Quaternary Imidazole Derivatives
Authors of publication	Lara Mata; Gonzalo Jiménez-Osés; Alberto Avenoza; Jesús H. Busto; Jesús M. Peregrina
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	4034 - 4042
a	7.575 ± 0.0001 Å
b	7.573 ± 0.0001 Å
c	45.441 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	2606.74 ± 0.08 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	0.0831
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.0752
Weighted residual factors for all reflections included in the refinement	0.0873
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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.	4026318.cif
178442	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/63.	4026318.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026318.cif
38670	2012-03-05	../uploads/cif-deposit/cod/cif Adding structures of 4026318 via cif-deposit CGI script.	4026318.cif