Crystallography Open Database

Information card for entry 1540500

Preview

Coordinates	1540500.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H14 N2 O3 S
Calculated formula	C15 H14 N2 O3 S
SMILES	S=C1N(c2ccccc2)C(=O)[C@](N1)(C)c1oc(OC)cc1
Title of publication	Chiral Brønsted acid-catalyzed enantioselective Friedel‒Crafts reaction of 2-methoxyfuran with aliphatic ketimines generated in situ
Authors of publication	Kondoh, Azusa; Ota, Yusuke; Komuro, Takazumi; Egawa, Fuyuki; Kanomata, Kyohei; Terada, Masahiro
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	2
Pages of publication	1057
a	6.182 ± 0.005 Å
b	8.842 ± 0.007 Å
c	26.31 ± 0.02 Å
α	90°
β	90°
γ	90°
Cell volume	1438 ± 2 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0322
Residual factor for significantly intense reflections	0.0308
Weighted residual factors for significantly intense reflections	0.0748
Weighted residual factors for all reflections included in the refinement	0.076
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
175909 (current)	2016-02-04	cif/ Updating files of 1540500 Original log message: Adding full bibliography for 1540500.cif.	1540500.cif
170064	2015-11-06	cif/ Adding structures of 1540500 via cif-deposit CGI script.	1540500.cif