Information card for entry 2011700

Structure parameters

• Common name: 1-Oxa-4-thiaspiro[4.5]decane
• Chemical name: 2-(6-ethylidene-1-oxa-4-thiaspiro[4.5]decan-7-yl)ethyl 4-bromobenzoate
• Formula: C19 H23 Br O3 S
• Calculated formula: C19 H23 Br O3 S
• SMILES: Brc1ccc(C(=O)OCC[C@H]2/C(=C/C)[C@]3(SCCO3)CCC2)cc1.Brc1ccc(C(=O)OCC[C@@H]2/C(=C/C)[C@@]3(SCCO3)CCC2)cc1
• Title of publication: Johnson orthoester Claisen rearrangement products of some (1-oxa-4-thiaspiro[4.5]dec-6-en-6-yl)alkanols
• 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: 79 - 81
• a: 7.243 ± 0.002 Å
• b: 11.541 ± 0.001 Å
• c: 22.18 ± 0.005 Å
• α: 90°
• β: 94.09 ± 0.02°
• γ: 90°
• Cell volume: 1849.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes