Information card for entry 2202857

Structure parameters

• Chemical name: 4'-(4-Methoxyphenyl)-1'-methyl-4'',5'',6'',7''-tetrahydro- 1H-indole-3-spiro-2'-pyrrolidine-3'-spiro-2''-(thiazolo[3,2-a]pyrimidine)- 2(3H),3''(2''H)-dione
• Formula: C24 H24 N4 O3 S
• Calculated formula: C24 H24 N4 O3 S
• SMILES: COc1ccc(cc1)[C@H]1CN([C@]2([C@]31SC1=NCCCN1C3=O)C(=O)Nc1c2cccc1)C.COc1ccc(cc1)[C@@H]1CN([C@@]2([C@@]31SC1=NCCCN1C3=O)C(=O)Nc1c2cccc1)C
• Title of publication: 4'-(4-Methoxyphenyl)-1'-methyl-4'',5'',6'',7''-tetrahydro-1<i>H</i>-indole-3-spiro-2'-pyrrolidine-3'-spiro-2''-(thiazolo[3,2-<i>a</i>]pyrimidine)-2(3<i>H</i>),3''(2''<i>H</i>)-dione
• Authors of publication: Li, Xiao-Fang; Feng, Ya-Qing; Shi, Da-Xin; Chen, Hong-Liang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: o1418 - o1419
• a: 8.66 ± 0.003 Å
• b: 9.843 ± 0.004 Å
• c: 14.095 ± 0.006 Å
• α: 88.374 ± 0.007°
• β: 73.054 ± 0.006°
• γ: 79.895 ± 0.006°
• Cell volume: 1131.1 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0841
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes