Information card for entry 2011698

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 ų
• 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 Fobs: Yes