Crystallography Open Database

Information card for entry 1549716

Preview

Coordinates	1549716.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H18 N2 S
Calculated formula	C13 H18 N2 S
SMILES	S(CCC)[C@H](Cc1[nH]c2ccccc2n1)C
Title of publication	Bifunctional iminophosphorane catalysed enantioselective sulfa-Michael addition of alkyl thiols to alkenyl benzimidazoles.
Authors of publication	Formica, Michele; Sorin, Geoffroy; Farley, Alistair J. M.; Díaz, Jesús; Paton, Robert S.; Dixon, Darren J.
Journal of publication	Chemical science
Year of publication	2018
Journal volume	9
Journal issue	34
Pages of publication	6969 - 6974
a	20.7206 ± 0.0004 Å
b	9.8606 ± 0.0002 Å
c	6.3486 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	1297.13 ± 0.04 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0378
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for all reflections	0.1075
Weighted residual factors for significantly intense reflections	0.1067
Weighted residual factors for all reflections included in the refinement	0.1075
Goodness-of-fit parameter for all reflections included in the refinement	0.9904
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
228846 (current)	2019-11-17	cif/ Updating files of 1549716 Original log message: Adding full bibliography for 1549716.cif.	1549716.cif
209200	2018-07-23	cif/ Adding structures of 1549716 via cif-deposit CGI script.	1549716.cif