Crystallography Open Database

Information card for entry 4119572

4119571 << 4119572 >> 4119573

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Structure parameters

Formula	C22 H14 Br F N4 O
Calculated formula	C22 H14 Br F N4 O
SMILES	Brc1ccc(c2nnn([C@@]3(C(=O)Nc4c3cccc4)c3ccc(F)cc3)c2)cc1
Title of publication	Enantioselective Iron-Catalyzed Azidation of β-Keto Esters and Oxindoles
Authors of publication	Qing-Hai Deng; Tim Bleith; Hubert Wadepohl; Lutz H. Gade
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	5356 - 5359
a	12.1115 ± 0.0004 Å
b	12.3278 ± 0.0003 Å
c	12.5525 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1874.19 ± 0.1 Å³
Cell temperature	110 ± 1 K
Ambient diffraction temperature	110 ± 1 K
Number of distinct elements	6
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	0.0336
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0776
Weighted residual factors for all reflections included in the refinement	0.0776
Goodness-of-fit parameter for all reflections included in the refinement	1.153
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 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.	4119572.cif
178966	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 4/11/95.	4119572.cif
103732	2014-03-06	cif/ Adding structures of 4119572 via cif-deposit CGI script.	4119572.cif