Crystallography Open Database

Information card for entry 4028761

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Structure parameters

Common name	2,8-Dioxabicyclo[3.3.1]nonane
Chemical name	5-acetyl-8-bromo-4-methyl-6H-2,6-methanobenzo[d][1,3]dioxocine-11-carboxylate
Formula	C17 H17 Br O5
Calculated formula	C17 H17 Br O5
SMILES	Brc1ccc2O[C@H]3OC(=C([C@@H](c2c1)[C@@H]3C(=O)OCC)C(=O)C)C.Brc1ccc2O[C@@H]3OC(=C([C@H](c2c1)[C@H]3C(=O)OCC)C(=O)C)C
Title of publication	Synthesis of 2,8-Dioxabicyclo[3.3.1]nonane Derivatives via a Sequential Knoevenagel Condensation and Hetero-Diels-Alder Reaction in an Aqueous Medium
Authors of publication	Venu Srinivas; Mamoru Koketsu
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	11612 - 11617
a	23.335 ± 0.006 Å
b	6.2952 ± 0.0015 Å
c	23.129 ± 0.006 Å
α	90°
β	107.557 ± 0.003°
γ	90°
Cell volume	3239.3 ± 1.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0419
Residual factor for significantly intense reflections	0.0346
Weighted residual factors for significantly intense reflections	0.1144
Weighted residual factors for all reflections included in the refinement	0.1242
Goodness-of-fit parameter for all reflections included in the refinement	0.913
Diffraction radiation wavelength	0.71075 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.	4028761.cif
178466	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 4/02/87.	4028761.cif
95095	2014-01-28	cif/ Adding structures of 4028761 via cif-deposit CGI script.	4028761.cif