Crystallography Open Database

Information card for entry 7153017

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Structure parameters

Formula	C12 H20 O6
Calculated formula	C12 H20 O6
SMILES	[C@H]12[C@H]([C@@H]([C@H]([C@H]3[C@@H]1OC(C)(C)O3)O)O)OC(C)(C)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	5.6971 ± 0.0002 Å
b	11.5145 ± 0.0003 Å
c	19.4201 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1273.94 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0292
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.081
Weighted residual factors for all reflections included in the refinement	0.0823
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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.	7153017.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.	7153017.cif
87728	2013-08-27	cif/ Adding structures of 7153017, 7153018, 7153019 via cif-deposit CGI script.	7153017.cif