Crystallography Open Database

Information card for entry 7112826

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Structure parameters

Common name	6-O-[(1S)-camphanoyl]-D-myo-inositol_1,3,5-orthoformate
Formula	C17 H22 O9
Calculated formula	C17 H22 O9
SMILES	O1[C@@H]2[C@H](O)C3OC1O[C@@H]([C@@H]3O)C2OC(=O)[C@]12OC(=O)[C@](CC1)(C2(C)C)C
Title of publication	Metal trifluoromethanesulfonate-catalyzed regioselective acylation of myo-inositol 1,3,5-orthoformate.
Authors of publication	Padiyar, Laxmansingh T.; Wen, Yuh-Sheng; Hung, Shang-Cheng
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	30
Pages of publication	5524 - 5526
a	7.4971 ± 0.0002 Å
b	10.3184 ± 0.0003 Å
c	11.0996 ± 0.0003 Å
α	90°
β	100.211 ± 0.001°
γ	90°
Cell volume	845.04 ± 0.04 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0303
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for significantly intense reflections	0.0647
Weighted residual factors for all reflections included in the refinement	0.0659
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7112826.cif
180242	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/28.	7112826.cif
112110	2014-04-29	cif/ Adding structures of 7112826 via cif-deposit CGI script.	7112826.cif