Crystallography Open Database

Information card for entry 1557341

Preview

Coordinates	1557341.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H21 Cl0 N O2
Calculated formula	C15 H21 N O2
SMILES	O=C(OC)[C@H](N(C)C)[C@H](c1ccccc1)C(=C)C
Title of publication	Chiral N,N′-dioxide/Mg(OTf)2 complex-catalyzed asymmetric [2,3]-rearrangement of in situ generated ammonium salts
Authors of publication	Lin, Qianchi; Hu, Bowen; Xu, Xi; Dong, Shunxi; Liu, Xiaohua; Feng, Xiaoming
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	11
Pages of publication	3068 - 3073
a	8.5161 ± 0.0005 Å
b	10.575 ± 0.0006 Å
c	15.9557 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1436.93 ± 0.14 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 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	0.0314
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0922
Weighted residual factors for all reflections included in the refinement	0.0922
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
257407 (current)	2020-10-06	cif/ Updating files of 1557341 Original log message: Adding full bibliography for 1557341.cif.	1557341.cif
250251	2020-04-05	cif/ Updating files of 1557341 Original log message: Adding full bibliography for 1557341.cif.	1557341.cif
248302	2020-02-20	cif/ Adding structures of 1557341 via cif-deposit CGI script.	1557341.cif