Crystallography Open Database

Information card for entry 4026972

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Structure parameters

Chemical name	3,3a,6,7a-Tetramethyltetrahydro-3H,4H-3,6-epoxy[1,2]dioxolo[3,4-b]pyran
Formula	C10 H16 O4
Calculated formula	C10 H16 O4
SMILES	O1O[C@]2(OC3(O[C@@]1(C2(CC3)C)C)C)C
Title of publication	Selective Synthesis of Cyclic Peroxides from Triketones and H2O2
Authors of publication	Alexander O. Terent'ev; Ivan A. Yaremenko; Vladimir V. Chernyshev; Valery M. Dembitsky; Gennady I. Nikishin
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	1833 - 1842
a	10.477 ± 0.002 Å
b	15.019 ± 0.0018 Å
c	13.2317 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2082.1 ± 0.5 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0654
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1249
Weighted residual factors for all reflections included in the refinement	0.1368
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
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.	4026972.cif
178448	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 4/02/69.	4026972.cif
81037	2013-04-13	cif/ Adding structures of 4026972 via cif-deposit CGI script.	4026972.cif