Crystallography Open Database

Information card for entry 7241624

Preview

Coordinates	7241624.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H36 Cl N3 O6
Calculated formula	C33 H36 Cl N3 O6
SMILES	Clc1ccc(C[C@@]2(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)N(C(=O)c3c2cccc3)Cc2ccccc2)cc1
Title of publication	Enantioselective amination of 4-alkylisoquinoline-1,3(2H,4H)-dione derivatives
Authors of publication	Cheng, Cheng; Li, Ying-Xian; Jia, Xue-Min; Zhang, Ji-Quan; Zhao, Yong-Long; Feng, Wei; Tang, Lei; Yang, Yuan-Yong
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	70
Pages of publication	42912 - 42915
a	10.7532 ± 0.0004 Å
b	22.6105 ± 0.0009 Å
c	13.3665 ± 0.0006 Å
α	90°
β	93.588 ± 0.004°
γ	90°
Cell volume	3243.5 ± 0.2 Å³
Cell temperature	100 ± 0.11 K
Ambient diffraction temperature	100 ± 0.11 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	0.0785
Residual factor for significantly intense reflections	0.075
Weighted residual factors for significantly intense reflections	0.2168
Weighted residual factors for all reflections included in the refinement	0.2191
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
259345 (current)	2020-11-30	cif/ Adding structures of 7241624 via cif-deposit CGI script.	7241624.cif