Crystallography Open Database

Information card for entry 2011698

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Structure parameters

Common name	Dimethylacetylene dicarboxylate adduct of 1-oxa-4-thia-6-vinyl-spiro[4.5]dec-6-ene
Chemical name	dimethyl 1,2,3,4,4a,7-hexahydronaphthalene-1-spiro-2'-[1,3]oxathiolane-5,6-dicarboxylate
Formula	C16 H20 O5 S
Calculated formula	C16 H20 O5 S
SMILES	S1CCO[C@@]21CCC[C@H]1C2=CCC(=C1C(=O)OC)C(=O)OC.S1CCO[C@]21CCC[C@@H]1C2=CCC(=C1C(=O)OC)C(=O)OC
Title of publication	Some Diels–Alder adducts of 6-vinyl-1-oxa-4-thiaspiro[4.5]dec-6-ene
Authors of publication	Parvez, Masood; Yadav, Veejendra K.; Senthil, Govindaraji
Journal of publication	Acta Crystallographica Section C
Year of publication	2001
Journal volume	57
Journal issue	1
Pages of publication	82 - 85
a	6.812 ± 0.003 Å
b	10.494 ± 0.007 Å
c	11.023 ± 0.005 Å
α	96.014 ± 0.007°
β	90.97 ± 0.01°
γ	90.21 ± 0.02°
Cell volume	783.5 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.067
Residual factor for significantly intense reflections	0.054
Weighted residual factors for all reflections included in the refinement	0.17
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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