Crystallography Open Database

Information card for entry 4026939

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Structure parameters

Formula	C16 H22 O9
Calculated formula	C16 H22 O9
SMILES	O(C(=O)C)[C@H]1C(OC(=O)C)[C@H](OC(=O)C)[C@@H]2C(OC(=O)C)[C@H]1COC2.O(C(=O)C)[C@@H]1C(OC(=O)C)[C@@H](OC(=O)C)[C@H]2C(OC(=O)C)[C@@H]1COC2
Title of publication	Synthesis of Bishomoinositols and an Entry for Construction of a Substituted 3-Oxabicyclo[3.3.1]nonane Skeleton
Authors of publication	Arif Baran; Merve Bekarlar; Gökay Aydin; Mehmet Nebioglu; Ertan Şahin; Metin Balci
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	1244 - 1250
a	8.8325 ± 0.0004 Å
b	14.1648 ± 0.0004 Å
c	14.7778 ± 0.0005 Å
α	90 ± 0°
β	99.154 ± 0.005°
γ	90 ± 0.005°
Cell volume	1825.31 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1516
Residual factor for significantly intense reflections	0.0749
Weighted residual factors for significantly intense reflections	0.2018
Weighted residual factors for all reflections included in the refinement	0.223
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation probe	x-ray
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.	4026939.cif
178448	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 4/02/69.	4026939.cif
81003	2013-04-12	cif/ Adding structures of 4026939 via cif-deposit CGI script.	4026939.cif