Information card for entry 7155878

Structure parameters

• Formula: C23 H24 N2 O2
• Calculated formula: C23 H24 N2 O2
• SMILES: O1[C@]2(O)[C@H](CCCC2)[C@@H](c2ccccc2)c2c(nn(c12)c1ccccc1)C
• 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: 5.7189 ± 0.0011 Å
• b: 12.5306 ± 0.0017 Å
• c: 26.957 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1931.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 2 21 21
• Hall space group symbol: P 2bc 2
• Residual factor for all reflections: 0.2183
• Residual factor for significantly intense reflections: 0.1268
• Weighted residual factors for significantly intense reflections: 0.227
• Weighted residual factors for all reflections included in the refinement: 0.3032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No