Crystallography Open Database

Information card for entry 1545762

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Structure parameters

Formula	C25 H32 B N O6
Calculated formula	C25 H32 B N O6
SMILES	O(c1cc2C[C@H]([C@@H](N(c2cc1)C(=O)OC)c1ccc(OC)cc1)B1OC(C(O1)(C)C)(C)C)C
Title of publication	Kinetic Resolution of 2-Substituted 1,2-Dihydroquinolines via Asymmetric Cu-Catalyzed Borylation Reaction
Authors of publication	Kong, Duanyang; Han, Suna; Wang, Rui; Li, Meina; Zi, Guofu; Hou, Gouhua
Journal of publication	Chem. Sci.
Year of publication	2017
a	11.0936 ± 0.0003 Å
b	14.6662 ± 0.0002 Å
c	14.75 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2399.84 ± 0.08 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 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	0.0394
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0832
Weighted residual factors for all reflections included in the refinement	0.0858
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1545762.cif
195604	2017-04-20	cif/ Adding structures of 1545760, 1545761, 1545762 via cif-deposit CGI script.	1545762.cif