Crystallography Open Database

Information card for entry 4027154

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Structure parameters

Formula	C11 H18 O5
Calculated formula	C11 H18 O5
SMILES	O1O[C@](CC[C@@]1(C=O)C(C)C)(C)C(=O)OC.O1O[C@@](CC[C@]1(C=O)C(C)C)(C)C(=O)OC
Title of publication	Ozonolysis of Bicyclic 1,2-Dioxines: Initial Scope and Mechanistic Insights
Authors of publication	Nicole M. Cain; Edward R. T. Tiekink; Dennis K. Taylor
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	3808 - 3819
a	10.686 ± 0.003 Å
b	7.0118 ± 0.0019 Å
c	16.046 ± 0.005 Å
α	90°
β	107.784 ± 0.003°
γ	90°
Cell volume	1144.8 ± 0.6 Å³
Cell temperature	98 ± 2 K
Ambient diffraction temperature	98 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.047
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.112
Weighted residual factors for all reflections included in the refinement	0.115
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
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.	4027154.cif
178450	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 4/02/71.	4027154.cif
81222	2013-04-14	cif/ Adding structures of 4027154 via cif-deposit CGI script.	4027154.cif