Crystallography Open Database

Information card for entry 4026973

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Structure parameters

Chemical name	3-(4-Bromophenyl)-6,7a-dimethyltetrahydro -3H,4H-3,6-epoxy[1,2]dioxolo[3,4-b]pyran
Formula	C14 H15 Br O4
Calculated formula	C14 H15 Br O4
SMILES	Brc1ccc(cc1)[C@@]12O[C@]3(O[C@@](OO1)([C@@H]2CC3)C)C.Brc1ccc(cc1)[C@]12O[C@@]3(O[C@](OO1)([C@H]2CC3)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	14.787 ± 0.005 Å
b	6.7567 ± 0.0016 Å
c	13.309 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1329.7 ± 0.7 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0898
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0724
Weighted residual factors for all reflections included in the refinement	0.0839
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.56085 Å
Diffraction radiation type	AgKα
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.	4026973.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.	4026973.cif
81038	2013-04-13	cif/ Adding structures of 4026973 via cif-deposit CGI script.	4026973.cif