Information card for entry 2020060

Structure parameters

• Chemical name: <i>tert</i>-Butyl 4'-(4-bromophenyl)-1''-methyl-2,2''-dioxo-5'-phenyl-4',5'-dihydrodispiro[indoline-3,2'-furan-3',3''-indoline]-1-carboxylate
• Formula: C36 H31 Br N2 O5
• Calculated formula: C36 H31 Br N2 O5
• SMILES: Brc1ccc([C@@H]2[C@H]([C@]3([C@]4(c5c(cccc5)N(C4=O)C)O2)c2ccccc2N(C3=O)C(=O)OC(C)(C)C)c2ccccc2)cc1.Brc1ccc([C@H]2[C@@H]([C@@]3([C@@]4(c5c(cccc5)N(C4=O)C)O2)c2ccccc2N(C3=O)C(=O)OC(C)(C)C)c2ccccc2)cc1
• Title of publication: Three structures of dispirooxindole derivatives generated <i>in situ</i> through a three-component one-pot strategy with complete regio- and stereoselectivity
• Authors of publication: Ravikumar, Krishnan; Sridhar, Balasubramanian; Nanubolu, Jagadeesh Babu; Karthik, Govindaraju; Reddy, Basi Venkata Subba
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 8
• a: 9.5268 ± 0.0012 Å
• b: 13.0566 ± 0.0017 Å
• c: 13.4593 ± 0.0017 Å
• α: 94.401 ± 0.002°
• β: 97.385 ± 0.002°
• γ: 107.762 ± 0.002°
• Cell volume: 1569.2 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1187
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1714
• Weighted residual factors for all reflections included in the refinement: 0.2032
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes