Crystallography Open Database

Information card for entry 1552311

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Structure parameters

Formula	C21 H24 N2 O2
Calculated formula	C21 H24 N2 O2
SMILES	O=C(N(C)C)C[C@]1(CN(C(=O)c2c1cccc2)Cc1ccccc1)C
Title of publication	Enantioselective synthesis of quaternary 3,4-dihydroisoquinolinones via Heck carbonylation reactions: development and application to the synthesis of Minalrestat analogues
Authors of publication	Cheng, Cang; Wan, Bin; Zhou, Bo; Gu, Yichao; Zhang, Yanghui
Journal of publication	Chemical Science
Year of publication	2019
a	5.8845 ± 0.0001 Å
b	13.8755 ± 0.0002 Å
c	21.6675 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1769.16 ± 0.05 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 K
Number of distinct elements	4
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	0.0291
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0708
Weighted residual factors for all reflections included in the refinement	0.0715
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1552311.cif
218142	2019-09-11	cif/ Adding structures of 1552311 via cif-deposit CGI script.	1552311.cif