Crystallography Open Database

Information card for entry 4514662

Preview

Coordinates	4514662.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24.5 H0.5 Cl1.5 N2 O2 S3
Calculated formula	C24.5 H24.5 Cl1.5 N2 O2 S3
SMILES	S(=O)(=O)(N1C(=S)N[C@@H]([C@@H](SCc2ccccc2)C1)c1ccccc1)c1ccc(cc1)C.ClC(Cl)Cl
Title of publication	Enantioselective Construction of Chiral Sulfides via Catalytic Electrophilic Azidothiolation and Oxythiolation of N-Allyl Sulfonamides
Authors of publication	Liang, Yaoyu; Zhao, Xiaodan
Journal of publication	ACS Catalysis
Year of publication	2019
Journal volume	9
Journal issue	8
Pages of publication	6896
a	5.7084 ± 0.0001 Å
b	14.6112 ± 0.0002 Å
c	15.7856 ± 0.0002 Å
α	72.801 ± 0.001°
β	87.877 ± 0.001°
γ	87.344 ± 0.001°
Cell volume	1256.02 ± 0.03 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0576
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.152
Weighted residual factors for all reflections included in the refinement	0.1558
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
219841 (current)	2019-10-28	cif/ Adding structures of 4514662 via cif-deposit CGI script.	4514662.cif