Crystallography Open Database

Information card for entry 7061203

Preview

Coordinates	7061203.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H16 O4 S
Calculated formula	C13 H16 O4 S
SMILES	Cc1ccc(cc1)SC1=CO[C@@H]([C@@H]([C@@H]1O)O)CO
Title of publication	Regioselective direct sulfenylation of glycals using arylsulfonyl chlorides in the presence of triphenylphosphine: access to C2-thioaryl glycosides
Authors of publication	Kumar, Harikesh; Dubey, Atul; Prajapati, Gurudayal; Kant, Ruchir; Ampapathi, Ravi S.; Mandal, Pintu Kumar
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	7
Pages of publication	3426 - 3430
a	5.572 ± 0.002 Å
b	18.599 ± 0.007 Å
c	18.753 ± 0.008 Å
α	90°
β	92.336 ± 0.008°
γ	90°
Cell volume	1941.8 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1361
Residual factor for significantly intense reflections	0.0713
Weighted residual factors for significantly intense reflections	0.1476
Weighted residual factors for all reflections included in the refinement	0.1719
Goodness-of-fit parameter for all reflections included in the refinement	0.919
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
273394 (current)	2022-03-05	cif/ Updating files of 7061203 Original log message: Adding full bibliography for 7061203.cif.	7061203.cif
272119	2022-01-19	cif/ Adding structures of 7061203 via cif-deposit CGI script.	7061203.cif