Information card for entry 7117718

Structure parameters

• Formula: C13 H18 O2 S2
• Calculated formula: C13 H18 O2 S2
• SMILES: O1C(=O)C=C[C@H]1[C@H]1CC2(SCCCS2)CCC1
• Title of publication: Asymmetric vinylogous Michael reaction of cyclic enones with silyloxy furans
• Authors of publication: Amol P. Jadhav; V. U. Bhaskara Rao; Pradeep Singh; R. G. Gonnade; Ravi P. Singh
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 13941
• a: 6.6349 ± 0.0002 Å
• b: 8.9609 ± 0.0003 Å
• c: 21.6859 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1289.33 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0257
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0624
• Weighted residual factors for all reflections included in the refinement: 0.0626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No