Information card for entry 2202589

Structure parameters

• Chemical name: 1'-Methyl-4'-tolyl-1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-5''- (thiazolo[3,2-b][1,2,4]triazole)-2,6''(3H,5''H)-dione
• Formula: C22 H19 N5 O2 S
• Calculated formula: C22 H19 N5 O2 S
• SMILES: S1[C@]2(C(=O)n3ncnc13)[C@@H](CN([C@@]12C(=O)Nc2ccccc12)C)c1ccc(cc1)C.S1[C@@]2(C(=O)n3ncnc13)[C@H](CN([C@]12C(=O)Nc2ccccc12)C)c1ccc(cc1)C
• Title of publication: 1'-Methyl-4'-tolyl-1<i>H</i>-indole-3-spiro-2'-pyrrolidine-3'-spiro-5''-(thiazolo[3,2-<i>b</i>][1,2,4]triazole)-2,6''(3<i>H</i>,5''<i>H</i>)-dione
• Authors of publication: Li, Xiao-Fang; Feng, Ya-Qing; Gao, Bo; You, Xu-Dong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1796 - o1797
• a: 19.153 ± 0.006 Å
• b: 6.2858 ± 0.0019 Å
• c: 16.968 ± 0.005 Å
• α: 90°
• β: 95.218 ± 0.005°
• γ: 90°
• Cell volume: 2034.3 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.1564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes