Information card for entry 2311965

Structure parameters

• Chemical name: (1'<i>RS</i>,2'<i>RS</i>,3<i>SR</i>,7a'<i>SR</i>)-2'-Benzoyl-1-hexyl-2-oxo-\ 1',2',5',6',7',7a'-hexahydrospiro[indoline-3,3'-pyrrolizine]-1'-carboxylic acid
• Formula: C28 H32 N2 O4
• Calculated formula: C28 H32 N2 O4
• SMILES: N1(C(=O)[C@@]2(c3ccccc13)[C@@H]([C@H]([C@H]1N2CCC1)C(=O)O)C(=O)c1ccccc1)CCCCCC.N1(C(=O)[C@]2(c3ccccc13)[C@H]([C@@H]([C@@H]1N2CCC1)C(=O)O)C(=O)c1ccccc1)CCCCCC
• Title of publication: Synthesis of spiro[indoline-3,3'-pyrrolizines] by 1,3-dipolar reactions between isatins, L-proline and electron-deficient alkenes.
• Authors of publication: Quiroga, Jairo; Romo, Pablo; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 12
• Pages of publication: 1109 - 1115
• a: 19.9182 ± 0.0009 Å
• b: 19.9182 ± 0.0009 Å
• c: 19.9182 ± 0.0009 Å
• α: 116.98 ± 0.002°
• β: 116.98 ± 0.002°
• γ: 116.98 ± 0.002°
• Cell volume: 3496.4 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :R
• Hall space group symbol: -P 3*
• Residual factor for all reflections: 0.0909
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No