Information card for entry 7132790

Structure parameters

• Formula: C29 H32 N2 O5
• Calculated formula: C29 H32 N2 O5
• SMILES: O=C(OCC)[C@@H]1C[C@]2(C(=O)N(N=C2c2ccccc2)c2cc(cc(c2)C)C)C(=C(C(=O)OCC)C1)C.O=C(OCC)C1=C([C@]2(C(=O)N(N=C2c2ccccc2)c2cc(C)cc(C)c2)C[C@H](C(=O)OCC)C1)C
• Title of publication: A highly diastereoselective (5+1) annulation of allenoates and pyrazolones catalyzed by CH₃OK.
• Authors of publication: Lai, Jingxiong; Huang, You
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 15
• Pages of publication: 2066 - 2069
• a: 11.4759 ± 0.0004 Å
• b: 11.5363 ± 0.0003 Å
• c: 19.7187 ± 0.0007 Å
• α: 85.779 ± 0.003°
• β: 79.152 ± 0.003°
• γ: 85.444 ± 0.003°
• Cell volume: 2551.2 ± 0.15 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No