Crystallography Open Database

Information card for entry 7110388

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Structure parameters

Formula	C23 H34 O12
Calculated formula	C23 H34 O12
SMILES	O1[C@H](O[C@@H]2O[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)C)[C@H]2OC(=O)C)COC(=O)C)[C@]([C@@H](C1)C)(C(=O)CC)C
Title of publication	Practical radical cyclisations leading to the construction of near-stereopure quaternary carbon stereogenic centres
Authors of publication	McCague, Raymond; Pritchard, Robin G.; Stoodley, Richard J.; Williamson, Douglas S.
Journal of publication	Chemical Communications
Year of publication	1998
Journal issue	24
Pages of publication	2691
a	6.425 ± 0.006 Å
b	23.566 ± 0.007 Å
c	17.545 ± 0.007 Å
α	90°
β	90.36 ± 0.04°
γ	90°
Cell volume	2656 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.2519
Residual factor for significantly intense reflections	0.1276
Weighted residual factors for significantly intense reflections	0.2426
Weighted residual factors for all reflections included in the refinement	0.2893
Goodness-of-fit parameter for all reflections included in the refinement	1.34
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7110388.cif
180217	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/03.	7110388.cif
95040	2014-01-28	cif/ Adding structures of 7110388 via cif-deposit CGI script.	7110388.cif