Crystallography Open Database

Information card for entry 7153018

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Structure parameters

Formula	C20 H28 O10
Calculated formula	C20 H28 O10
SMILES	[C@H]12[C@H]([C@H]([C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC1(CCCCC1)O2.[C@@H]12[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC1(CCCCC1)O2
Title of publication	Chemoselective alcoholysis/acetolysis of trans-ketals over cis-ketals and its application in the total synthesis of the cellular second messenger, d-myo-inositol-1,4,5-trisphosphate.
Authors of publication	Vidyasagar, Adiyala; Pathigoolla, Atchutarao; Sureshan, Kana M.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2013
Journal volume	11
Journal issue	33
Pages of publication	5443 - 5453
a	12.681 ± 0.004 Å
b	18.138 ± 0.005 Å
c	9.663 ± 0.003 Å
α	90°
β	96.551 ± 0.007°
γ	90°
Cell volume	2208.1 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0565
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.1033
Weighted residual factors for all reflections included in the refinement	0.1117
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7153018.cif
180316	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/30.	7153018.cif
87728	2013-08-27	cif/ Adding structures of 7153017, 7153018, 7153019 via cif-deposit CGI script.	7153018.cif