Crystallography Open Database

Information card for entry 4125908

Preview

Coordinates	4125908.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H27 N3 S2
Calculated formula	C16 H27 N3 S2
SMILES	S=C1C(=C(N[C@@H]2CCCC[C@H]2N(C)C)C1=S)NC(C)(C)C
Title of publication	Development of Chiral, Bifunctional Thiosquaramides: Enantioselective Michael Additions of Barbituric Acids to Nitroalkenes.
Authors of publication	Rombola, Michael; Sumaria, Chintan S.; Montgomery, Thomas D.; Rawal, Viresh H.
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	15
Pages of publication	5297 - 5300
a	9.6429 ± 0.0002 Å
b	18.4345 ± 0.0004 Å
c	20.8434 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3705.17 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.028
Residual factor for significantly intense reflections	0.0255
Weighted residual factors for significantly intense reflections	0.0606
Weighted residual factors for all reflections included in the refinement	0.062
Goodness-of-fit parameter for all reflections included in the refinement	0.962
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
197436 (current)	2017-06-05	cif/ Updating files of 4125908 Original log message: Adding full bibliography for 4125908.cif.	4125908.cif
195215	2017-04-06	cif/ Adding structures of 4125908 via cif-deposit CGI script.	4125908.cif