Information card for entry 1545216

Structure parameters

• Formula: C25 H20 Cl N3 O4
• Calculated formula: C25 H20 Cl N3 O4
• SMILES: Clc1ccc(C(=O)Oc2n(nc(c2[C@H](c2ccccc2)CN(=O)=O)C)c2ccccc2)cc1
• Title of publication: Organocatalytic Asymmetric Michael/Hemiketalization/Retro-aldol Reaction of α-Nitroketones with Unsaturated Pyrazolones: Synthesis of 3-Acyloxy Pyrazoles.
• Authors of publication: Maity, Rajendra; Gharui, Chandan; Sil, Arun K.; Pan, Subhas Chandra
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 3
• Pages of publication: 662 - 665
• a: 9.2043 ± 0.0012 Å
• b: 19.51 ± 0.003 Å
• c: 12.5785 ± 0.0017 Å
• α: 90°
• β: 101.112 ± 0.013°
• γ: 90°
• Cell volume: 2216.4 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1727
• Weighted residual factors for all reflections included in the refinement: 0.1987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No