Information card for entry 4035662

Structure parameters

• Formula: C18 H21 Cl N2 O3
• Calculated formula: C18 H21 Cl N2 O3
• SMILES: Clc1c(C(=O)/C=C/C[C@]2(O)C(=O)N(N=C2C)C(C)(C)C)cccc1
• Title of publication: Direct Catalytic Enantioselective Vinylogous Aldol Reaction of Allyl Ketones to Pyrazole-4,5-diones.
• Authors of publication: Ray, Bidisha; Mukherjee, Santanu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 18
• Pages of publication: 10871 - 10880
• a: 6.4257 ± 0.0007 Å
• b: 8.6814 ± 0.0009 Å
• c: 15.9381 ± 0.0016 Å
• α: 90°
• β: 100.193 ± 0.006°
• γ: 90°
• Cell volume: 875.06 ± 0.16 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0313
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.0649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No