Information card for entry 7221652

Structure parameters

• Formula: C23 H22 N2 O3
• Calculated formula: C23 H22 N2 O3
• SMILES: c1cc(ccc1[C@@H]1[C@]2([C@H](c3cccn3C2)N(c2ccccc2)O1)C(=O)OC)C.c1cc(ccc1[C@H]1[C@@]2([C@@H](c3cccn3C2)N(c2ccccc2)O1)C(=O)OC)C
• Title of publication: A Facile Synthesis of Isoxazolo[3,4-a]pyrrolizine and Isoxazolo[4,3-c]pyridine Derivatives via Intramolecular Nitrone Cycloaddition Reaction
• Authors of publication: Bakthadoss, Manickam; Jayakumar, Srinivasan
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 6.7971 ± 0.0008 Å
• b: 11.2067 ± 0.0012 Å
• c: 13.1499 ± 0.0015 Å
• α: 83.851 ± 0.007°
• β: 81.15 ± 0.007°
• γ: 76.11 ± 0.007°
• Cell volume: 958.23 ± 0.19 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: 0.0956
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No