Information card for entry 1506026

Structure parameters

• Formula: C17 H19 Cl N2 S
• Calculated formula: C17 H19 Cl N2 S
• SMILES: [Cl-].S1C(N)=[NH+][C@@H](C[C@@H]1c1ccc(cc1)C)c1ccccc1.[Cl-].S1C(N)=[NH+][C@H](C[C@H]1c1ccc(cc1)C)c1ccccc1
• Title of publication: Two novel diastereoselective three-component reactions of alkenes or 3,4-dihydro-(2H)-pyran with urea/thiourea-aldehyde mixtures: [4 + 2] cycloaddition vs Biginelli-type reaction.
• Authors of publication: Zhu, Yulin; Huang, Shenlin; Wan, Jieping; Yan, Lei; Pan, Yuanjiang; Wu, Anxin
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 12
• Pages of publication: 2599 - 2602
• a: 9.0868 ± 0.0016 Å
• b: 9.7252 ± 0.0018 Å
• c: 9.844 ± 0.0017 Å
• α: 90°
• β: 107.272 ± 0.013°
• γ: 90°
• Cell volume: 830.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No