Crystallography Open Database

Information card for entry 4025988

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Structure parameters

Formula	C16 H10 Br N O2
Calculated formula	C16 H10 Br N O2
SMILES	Brc1ccc([C@@H]2O[C@@]2(C#N)C(=O)c2ccccc2)cc1
Title of publication	Organocatalytic Stereoselective Epoxidation of Trisubstituted Acrylonitriles
Authors of publication	Claudia De Fusco; Consiglia Tedesco; Alessandra Lattanzi
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	676 - 679
a	8.132 ± 0.004 Å
b	8.188 ± 0.004 Å
c	10.529 ± 0.005 Å
α	90°
β	91.449 ± 0.014°
γ	90°
Cell volume	700.8 ± 0.6 Å³
Cell temperature	292 ± 1 K
Ambient diffraction temperature	292 ± 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	0.0905
Residual factor for significantly intense reflections	0.0638
Weighted residual factors for significantly intense reflections	0.1501
Weighted residual factors for all reflections included in the refinement	0.2247
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
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.	4025988.cif
178438	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 4/02/59.	4025988.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025988.cif
37397	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4025988 via cif-deposit CGI script.	4025988.cif