Information card for entry 7155879

Structure parameters

• Formula: C23 H23 Cl N2 O2
• Calculated formula: C23 H23 Cl N2 O2
• SMILES: Clc1ccc([C@H]2c3c(O[C@@]4(O)CCCC[C@H]24)n(nc3C)c2ccccc2)cc1
• Title of publication: Enantioselective Aminocatalytic Synthesis of Tetrahydropyrano [2,3-c]Pyrazoles via Domino Michael-Hemiacetalization Reaction with Alkylidene Pyrazolones
• Authors of publication: Pan, Subhas Chandra; Maity, Rajendra
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 5.9545 ± 0.0007 Å
• b: 12.1404 ± 0.0009 Å
• c: 28.388 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2052.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.2029
• Residual factor for significantly intense reflections: 0.1216
• Weighted residual factors for significantly intense reflections: 0.2518
• Weighted residual factors for all reflections included in the refinement: 0.3503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No