Information card for entry 7158385

Structure parameters

• Formula: C22 H20 Cl N3 O4
• Calculated formula: C22 H20 Cl N3 O4
• SMILES: Clc1c(c2nn(cc2[C@H](C(C(=O)C)C(=O)C)CN(=O)=O)c2ccccc2)cccc1
• Title of publication: Low catalyst loading enabled organocatalytic synthesis of chiral bis-heterocyclic frameworks containing pyrazole and isoxazole.
• Authors of publication: Kaur, Banni Preet; Sharma, Vivek; Sahoo, Subash Chandra; Chimni, Swapandeep Singh
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 45
• Pages of publication: 9910 - 9924
• a: 7.7803 ± 0.0002 Å
• b: 9.3559 ± 0.0003 Å
• c: 14.8204 ± 0.0004 Å
• α: 90°
• β: 90.009 ± 0.003°
• γ: 90°
• Cell volume: 1078.8 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0806
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.17
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No