Information card for entry 1518996

Structure parameters

• Formula: C20 H20 N2 O3
• Calculated formula: C20 H20 N2 O3
• SMILES: O1c2n(nc(c3ccccc3)c2[C@@H](CC1=O)c1occc1)C(C)(C)C
• Title of publication: Enantioselective Synthesis of Functionalized Pyrazoles by NHC-Catalyzed Reaction of Pyrazolones with α,β-Unsaturated Aldehydes.
• Authors of publication: Yetra, Santhivardhana Reddy; Mondal, Santigopal; Suresh, Eringathodi; Biju, Akkattu T.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 6
• Pages of publication: 1417 - 1420
• a: 9.8991 ± 0.0011 Å
• b: 10.1513 ± 0.0011 Å
• c: 17.5003 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1758.6 ± 0.3 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: 0.0683
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No