Crystallography Open Database

Information card for entry 7158268

Preview

Coordinates	7158268.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H18 N2 O S
Calculated formula	C24 H18 N2 O S
SMILES	s1c(N[C@H](c2c3c(cccc3)ccc2O)c2ccccc2)nc2c1cccc2
Title of publication	Organocatalytic enantioselective aza-Friedel-Crafts reaction between benzothiazolimines and 2-naphthols for the preparation of chiral 2'-aminobenzothiazolomethyl naphthols.
Authors of publication	Li, Chen-Yi; Xiang, Min; Zhang, Jian; Li, Wen-Sheng; Zou, Ying; Tian, Fang; Wang, Li-Xin
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	35
Pages of publication	7690 - 7694
a	6.8325 ± 0.0003 Å
b	15.642 ± 0.0008 Å
c	8.9374 ± 0.0005 Å
α	90°
β	92.861 ± 0.005°
γ	90°
Cell volume	953.98 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0676
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1347
Weighted residual factors for all reflections included in the refinement	0.1433
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
269788 (current)	2021-10-06	cif/ Updating files of 7158268 Original log message: Adding full bibliography for 7158268.cif.	7158268.cif
268221	2021-08-26	cif/ Adding structures of 7158268 via cif-deposit CGI script.	7158268.cif