Crystallography Open Database

Information card for entry 7117929

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Structure parameters

Formula	C19 H19 Br N2 O2
Calculated formula	C19 H19 Br N2 O2
SMILES	Brc1ccc(cc1)C1=NN([C@@H](CC1)OCC)C(=O)c1ccccc1
Title of publication	The catalytic asymmetric synthesis of tetrahydropyridazines via inverse electron-demand aza-Diels-Alder reaction of enol ethers with azoalkenes
Authors of publication	Liang Wei; Chun-Jiang Wang
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	15374
a	5.5598 ± 0.0009 Å
b	16.478 ± 0.003 Å
c	19.769 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1811.1 ± 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	0.0831
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.0961
Weighted residual factors for all reflections included in the refinement	0.1111
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
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.	7117929.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7117929.cif
165895	2015-10-12	cif/ Adding structures of 7117929 via cif-deposit CGI script.	7117929.cif