Crystallography Open Database

Information card for entry 7223800

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Structure parameters

Formula	C13 H18 O5 S
Calculated formula	C13 H18 O5 S
SMILES	Cc1ccc(cc1)S[C@H]1[C@@H]([C@H]([C@H]([C@@H](CO)O1)O)O)O
Title of publication	Hydrogen bonding-induced conformational change in a crystalline sugar derivative
Authors of publication	Pal, Kumar Bhaskar; Sarkar, Vikramjit; Mukhopadhyay, Balaram
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	7
Pages of publication	1156
a	5.1361 ± 0.0003 Å
b	8.6117 ± 0.0005 Å
c	15.789 ± 0.0008 Å
α	90°
β	96.403 ± 0.005°
γ	90°
Cell volume	694 ± 0.07 Å³
Cell temperature	291.85 ± 0.1 K
Ambient diffraction temperature	291.85 ± 0.1 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	0.0366
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0837
Weighted residual factors for all reflections included in the refinement	0.0856
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7223800.cif
177736	2016-03-05	cif/ Updating files of 7223799, 7223800, 7223801 Original log message: Adding full bibliography for 7223799--7223801.cif.	7223800.cif
173673	2016-01-08	cif/ Adding structures of 7223799, 7223800, 7223801 via cif-deposit CGI script.	7223800.cif