Crystallography Open Database

Information card for entry 4028076

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Structure parameters

Formula	C40 H40 O6 S
Calculated formula	C40 H40 O6 S
SMILES	S([C@@H]([C@H]([C@@H]([C@@H](COCc1ccccc1)OC(=O)c1ccccc1)OCc1ccccc1)OCc1ccccc1)OC)c1ccccc1
Title of publication	Study of the Endocyclic versus Exocyclic C-O Bond Cleavage Pathways of α- and β-Methyl Furanosides
Authors of publication	Olivier St-Jean; Michel Prévost; Yvan Guindon
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	2935 - 2946
a	8.9185 ± 0.0011 Å
b	10.0484 ± 0.0013 Å
c	11.7694 ± 0.0015 Å
α	66.01 ± 0.003°
β	68.622 ± 0.003°
γ	67.713 ± 0.003°
Cell volume	863.6 ± 0.19 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0435
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0724
Weighted residual factors for all reflections included in the refinement	0.0752
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4028076.cif
178459	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/80.	4028076.cif
94127	2014-01-21	cif/ Adding structures of 4028076 via cif-deposit CGI script.	4028076.cif