Information card for entry 2202715

Structure parameters

• Chemical name: 1'-Methyl-4'-(2,4-dichlorophenyl)-1H-indole-3-spiro-2'-pyrrolidine-3'-spiro- 5''-(thiazolo[3,2-b][1,2,4]triazole)-2,6''(3H,5''H)-dione
• Formula: C21 H15 Cl2 N5 O2 S
• Calculated formula: C21 H15 Cl2 N5 O2 S
• SMILES: Clc1ccc(c(c1)Cl)[C@H]1CN([C@]2([C@]31Sc1n(C3=O)ncn1)C(=O)Nc1c2cccc1)C.Clc1ccc(c(c1)Cl)[C@@H]1CN([C@@]2([C@@]31Sc1n(C3=O)ncn1)C(=O)Nc1c2cccc1)C
• Title of publication: 1'-Methyl-4'-(2,4-dichlorophenyl)-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: o1810 - o1811
• a: 20.13 ± 0.006 Å
• b: 6.357 ± 0.002 Å
• c: 17.394 ± 0.005 Å
• α: 90°
• β: 108.369 ± 0.005°
• γ: 90°
• Cell volume: 2112.4 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0779
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes