Information card for entry 7155880

Structure parameters

• Formula: C23 H24 N2 O3
• Calculated formula: C23 H24 N2 O3
• SMILES: O1[C@@]2(C(=O)N(N=C2C)c2ccccc2)[C@@H](c2ccccc2)[C@H]2[C@]1(O)CCCC2.O1[C@]2(C(=O)N(N=C2C)c2ccccc2)[C@H](c2ccccc2)[C@@H]2[C@@]1(O)CCCC2
• 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: 12.6633 ± 0.0019 Å
• b: 16.796 ± 0.002 Å
• c: 9.359 ± 0.0015 Å
• α: 90°
• β: 104.449 ± 0.016°
• γ: 90°
• Cell volume: 1927.6 ± 0.5 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1554
• Residual factor for significantly intense reflections: 0.0698
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.1859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No