Information card for entry 2011696

Structure parameters

• Common name: N-phenylmaleimide adduct of 1-oxa-4-thia-6-vinyl-spiro[4.5]dec-6-ene
• Chemical name: 2-phenyl-2,3,3a,4,5,5a,6,7,8,9,9a,9b-dodecahydro-1H-benz[e]isoindole-6-spiro- 2'-[1,3]oxathiolane-1,3-dione
• Formula: C20 H21 N O3 S
• Calculated formula: C20 H21 N O3 S
• SMILES: S1CCO[C@]21CCC[C@H]1C2=CC[C@@H]2[C@H]1C(=O)N(C2=O)c1ccccc1
• 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: 12.047 ± 0.002 Å
• b: 7.808 ± 0.002 Å
• c: 9.718 ± 0.001 Å
• α: 90°
• β: 108.71 ± 0.01°
• γ: 90°
• Cell volume: 865.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes