Information card for entry 2022411

Structure parameters

• Chemical name: (1'<i>SR</i>,2'<i>SR</i>,3<i>RS</i>,8a'<i>RS</i>)-2'-Benzoyl-1-hexyl-2-oxo-1',5',6',7',8',8a'-hexahydro-2'<i>H</i>-spiro[indoline-3,3'-indolizine]-1'-carboxylic acid
• Formula: C29 H34 N2 O4
• Calculated formula: C29 H34 N2 O4
• SMILES: N1(C(=O)[C@]2(c3ccccc13)[C@H]([C@@H]([C@@H]1N2CCCC1)C(=O)O)C(=O)c1ccccc1)CCCCCC.N1(C(=O)[C@@]2(c3ccccc13)[C@@H]([C@H]([C@H]1N2CCCC1)C(=O)O)C(=O)c1ccccc1)CCCCCC
• Title of publication: Synthesis and spectroscopic and structural characterization of spiro[indoline-3,3′-indolizine]s formed by 1,3-dipolar cycloadditions between isatins, pipecolic acid and an electron-deficient alkene
• Authors of publication: Romo, Pablo E.; Quiroga, Jairo; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C Structural Chemistry
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 9
• a: 11.0442 ± 0.0004 Å
• b: 17.4707 ± 0.0006 Å
• c: 13.0081 ± 0.0004 Å
• α: 90°
• β: 90.215 ± 0.001°
• γ: 90°
• Cell volume: 2509.89 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes