Crystallography Open Database

Information card for entry 4109556

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Structure parameters

Formula	C13 H18 O6
Calculated formula	C13 H18 O6
SMILES	O1C(=O)CCC[C@@H]2O[C@H]3[C@@](OC(=O)OC3)(CC[C@@H]12)C
Title of publication	An Experimental and Computational Approach to Defining Structure/Reactivity Relationships for Intramolecular Addition Reactions to Bicyclic Epoxonium Ions
Authors of publication	Shuangyi Wan; Hakan Gunaydin; K. N. Houk; Paul E. Floreancig
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	7915 - 7923
a	10.2817 ± 0.0018 Å
b	10.6501 ± 0.0018 Å
c	11.88 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1300.9 ± 0.4 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.117
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1197
Weighted residual factors for all reflections included in the refinement	0.1395
Goodness-of-fit parameter for all reflections included in the refinement	0.893
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4109556.cif
178841	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/95.	4109556.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109556.cif
58333	2012-05-28	cif/ Adding structures of 4109556 via cif-deposit CGI script.	4109556.cif