Crystallography Open Database

Information card for entry 4027236

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Structure parameters

Formula	C14 H20 O8
Calculated formula	C14 H20 O8
SMILES	O1[C@@H]2C[C@@H]([C@](O)([C@@H](OC(=O)C)[C@H]2OC(=O)C)COC(=O)C)C1.O1[C@H]2C[C@H]([C@@](O)([C@H](OC(=O)C)[C@@H]2OC(=O)C)COC(=O)C)C1
Title of publication	Design, Synthesis, and Biological Activities of Some Branched Carbasugars: Construction of a Substituted 6-Oxabicyclo[3.2.1]nonane Skeleton
Authors of publication	Arif Baran; Sinem Çambul; Mehmet Nebioglu; Metin Balci
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	5086 - 5097
a	11.6744 ± 0.0011 Å
b	18.397 ± 0.0011 Å
c	7.8711 ± 0.0007 Å
α	90°
β	114.956 ± 0.004°
γ	90°
Cell volume	1532.7 ± 0.2 Å³
Cell temperature	293.1 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 significantly intense reflections	0.059
Weighted residual factors for all reflections included in the refinement	0.083
Goodness-of-fit parameter for all reflections included in the refinement	0.91
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.	4027236.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.	4027236.cif
81308	2013-04-15	cif/ Adding structures of 4027236 via cif-deposit CGI script.	4027236.cif