Information card for entry 4514375

Structure parameters

• Common name: 5a
• Chemical name: rac-(3S,4'R)-4'-(1-(tert-butyl)-1H-tetrazol-5-yl)-1- methylspiro[indoline-3,2'-thiazolidin]-2-one
• Formula: C16 H20 N6 O S
• Calculated formula: C16 H20 N6 O S
• SMILES: n1nnc([C@H]2N[C@@]3(SC2)C(=O)N(C)c2c3cccc2)n1C(C)(C)C.n1nnc([C@@H]2N[C@]3(SC2)C(=O)N(C)c2c3cccc2)n1C(C)(C)C
• Title of publication: Sequential Multicomponent Strategy for the Diastereoselective Synthesis of Densely Functionalized Spirooxindole-Fused Thiazolidines.
• Authors of publication: Rainoldi, Giulia; Begnini, Fabio; de Munnik, Mariska; Lo Presti, Leonardo; Vande Velde, Christophe M. L.; Orru, Romano; Lesma, Giordano; Ruijter, Eelco; Silvani, Alessandra
• Journal of publication: ACS combinatorial science
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 2
• Pages of publication: 98 - 105
• a: 9.4004 ± 0.0005 Å
• b: 10.3302 ± 0.0006 Å
• c: 17.3152 ± 0.0009 Å
• α: 90°
• β: 97.717 ± 0.005°
• γ: 90°
• Cell volume: 1666.22 ± 0.16 ų
• Cell temperature: 105.4 ± 0.1 K
• Ambient diffraction temperature: 105.4 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0542
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No