Information card for entry 7107757

Structure parameters

• Formula: C19 H16 Br N O2
• Calculated formula: C19 H16 Br N O2
• SMILES: c1(ccc(cc1)[C@@H]1[C@@H](C)[C@@H](O)OC(=C1C#N)c1ccccc1)Br
• Title of publication: Enantioselective synthesis of substituted pyrans via amine-catalyzed Michael addition and subsequent enolization/cyclisation
• Authors of publication: Utpal Das; Chan-Hui Huang; Wenwei Lin
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 5590
• a: 5.2806 ± 0.0002 Å
• b: 8.1975 ± 0.0002 Å
• c: 37.8235 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1637.29 ± 0.09 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.0391
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0598
• Weighted residual factors for all reflections included in the refinement: 0.0627
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No