Crystallography Open Database

Information card for entry 7158004

Preview

Coordinates	7158004.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H29 Cl N4 O4
Calculated formula	C26 H29 Cl N4 O4
SMILES	Clc1ccc(cc1)c1noc(NCC)c1[C@@]1(NC(=O)OC(C)(C)C)c2ccccc2N(C1=O)CC
Title of publication	An enantioselective aza-Friedel-Crafts reaction of 5-aminoisoxazoles with isatin-derived <i>N</i>-Boc ketimines.
Authors of publication	Liu, Hui; Yan, Yingkun; Li, Min; Zhang, Xiaomei
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	17
Pages of publication	3820 - 3824
a	9.2734 ± 0.0002 Å
b	12.5056 ± 0.0003 Å
c	22.5981 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2620.69 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0522
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.1121
Weighted residual factors for all reflections included in the refinement	0.1208
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
266157 (current)	2021-06-05	cif/ Updating files of 7158004, 7158005 Original log message: Adding full bibliography for 7158004--7158005.cif.	7158004.cif
263510	2021-04-01	cif/ Adding structures of 7158004, 7158005 via cif-deposit CGI script.	7158004.cif