Crystallography Open Database

Information card for entry 4026824

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Structure parameters

Formula	C20 H26 O6
Calculated formula	C20 H26 O6
SMILES	O1C(=C[C@H]2OC(O[C@H]2[C@H]1[C@@H]1OC(OC1)(C)C)(C)C)c1ccc(OC)cc1
Title of publication	Unexpected Anomeric Selectivity of a 1-C-Arylglycal Donor in Kdo Glycoside Synthesis
Authors of publication	Yuxin Qian; Jianhao Feng; Masood Parvez; Chang-Chun Ling
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	96 - 107
a	5.3633 ± 0.0002 Å
b	11.0398 ± 0.0004 Å
c	32.0423 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1897.22 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0975
Residual factor for significantly intense reflections	0.0788
Weighted residual factors for significantly intense reflections	0.1756
Weighted residual factors for all reflections included in the refinement	0.1905
Goodness-of-fit parameter for all reflections included in the refinement	1.21
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4026824.cif
178447	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 4/02/68.	4026824.cif
80878	2013-04-11	cif/ Adding structures of 4026824 via cif-deposit CGI script.	4026824.cif