Crystallography Open Database

Information card for entry 4028063

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Structure parameters

Formula	C10 H18 O7
Calculated formula	C10 H18 O7
SMILES	O([C@@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)CCC.O([C@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O)C(=O)CCC
Title of publication	Regioselective Opening of myo-Inositol Orthoesters: Mechanism and Synthetic Utility
Authors of publication	Himali Y. Godage; Andrew M. Riley; Timothy J. Woodman; Mark P. Thomas; Mary F. Mahon; Barry V. L. Potter
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	2275 - 2288
a	11.009 ± 0.0003 Å
b	9.033 ± 0.0003 Å
c	12.537 ± 0.0004 Å
α	90°
β	105.775 ± 0.001°
γ	90°
Cell volume	1199.78 ± 0.06 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.056
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1104
Weighted residual factors for all reflections included in the refinement	0.1212
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4028063.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.	4028063.cif
94114	2014-01-21	cif/ Adding structures of 4028063 via cif-deposit CGI script.	4028063.cif