Crystallography Open Database

Information card for entry 4026938

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Structure parameters

Formula	C16 H22 O9
Calculated formula	C16 H22 O9
SMILES	O(C(=O)C)[C@@H]1[C@H](OC(=O)C)[C@@H](OC(=O)C)[C@@H]2[C@H]([C@H]1OC(=O)C)COC2.O(C(=O)C)[C@H]1[C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2[C@@H]([C@@H]1OC(=O)C)COC2
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	17.04 ± 0.02 Å
b	8.094 ± 0.012 Å
c	26.81 ± 0.03 Å
α	90°
β	90°
γ	90°
Cell volume	3698 ± 8 Å³
Cell temperature	293.1 K
Number of distinct elements	3
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for significantly intense reflections	0.1
Weighted residual factors for all reflections included in the refinement	0.064
Goodness-of-fit parameter for all reflections included in the refinement	1.123
Diffraction radiation wavelength	0.7107 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.	4026938.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4026938.cif
81002	2013-04-12	cif/ Adding structures of 4026938 via cif-deposit CGI script.	4026938.cif