Information card for entry 7105869

Structure parameters

• Formula: C23 H25 N O3
• Calculated formula: C23 H25 N O3
• SMILES: N1[C@]2(c3ccccc3OC[C@H]2[C@@H](C=1C(=O)OC(C)(C)C)c1ccccc1)C.N1[C@@]2(c3ccccc3OC[C@@H]2[C@H](C=1C(=O)OC(C)(C)C)c1ccccc1)C
• Title of publication: First synthesis of fused-?1-pyrrolines via intramolecular 1,3-dipolar cycloaddition of ketoimine: A complete diastereoselective approach
• Authors of publication: Palash Pandit; Nirbhik Chatterjee; Dilip K. Maiti
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 1285
• a: 8.752 ± 0.006 Å
• b: 10.838 ± 0.008 Å
• c: 11.416 ± 0.008 Å
• α: 69.727 ± 0.009°
• β: 85.757 ± 0.009°
• γ: 85.893 ± 0.008°
• Cell volume: 1011.8 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0694
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.1646
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No