Information card for entry 7105419

Structure parameters

• Formula: C16 H13 N2 O3
• Calculated formula: C16 H13 N2 O3
• SMILES: [C@@H]1(CC=C([C@@]21C(=O)N(c1ccccc21)C)C#N)C(=O)OC.[C@H]1(CC=C([C@]21C(=O)N(c1ccccc21)C)C#N)C(=O)OC
• Title of publication: An efficient stereoselective synthesis of 3-spirocyclopentene- and 3-spiropyrazole-2-oxindoles via 1,3-dipolar cycloaddition reaction.
• Authors of publication: Selvakumar, Kodirajan; Vaithiyanathan, Vadivel; Shanmugam, Ponnusamy
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 16
• Pages of publication: 2826 - 2828
• a: 11.4197 ± 0.0007 Å
• b: 8.7349 ± 0.0005 Å
• c: 14.6663 ± 0.0008 Å
• α: 90°
• β: 97.935 ± 0.002°
• γ: 90°
• Cell volume: 1448.96 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0838
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1577
• Weighted residual factors for all reflections included in the refinement: 0.1792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No