Information card for entry 2215424

Structure parameters

• Common name: 1,3-Dihydroindole-2-one spiro [3.2']- (2E)-3-(4-methyl-1, 3-thiazole-5-yl)-1-[1-(4-methyl-1,3-thiazol-5-yl)hexahydro- 1H-pyrrolizin-2-yl]prop-2-en-1-one
• Chemical name: 3-(4-methyl-1,3-thiazol-5-yl)-1-[1'-(4-methyl-1,3-thiazol-5-yl)-2-oxo- 2,3,2',3',5',6',7',7a'-octahydro-1H-indole- 3-spiro-3'-1H-pyrrolizin-2'-yl]prop-2-en-1-one
• Formula: C25 H24 N4 O2 S2
• Calculated formula: C25 H24 N4 O2 S2
• SMILES: s1c([C@H]2[C@H]3N(CCC3)[C@@]3([C@@H]2C(=O)/C=C/c2scnc2C)c2ccccc2NC3=O)c(nc1)C.s1c([C@@H]2[C@@H]3N(CCC3)[C@]3([C@H]2C(=O)/C=C/c2scnc2C)c2ccccc2NC3=O)c(nc1)C
• Title of publication: 3-(4-Methyl-1,3-thiazol-5-yl)-1-[1'-(4-methyl-1,3-thiazol-5-yl)-2-oxo-2,3,2',3',5',6',7',7a'-octahydro-1<i>H</i>-indole-3-spiro-3'-1<i>H</i>-pyrrolizin-2'-yl]prop-2-en-1-one
• Authors of publication: P. Ramesh; S. Murugavel; A. SubbiahPandi; R. Murugan; S. Sriman Narayanan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4106 - o4107
• a: 10.8362 ± 0.0003 Å
• b: 9.0056 ± 0.0002 Å
• c: 24.7698 ± 0.0005 Å
• α: 90°
• β: 95.272 ± 0.001°
• γ: 90°
• Cell volume: 2406.97 ± 0.1 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 all reflections: 0.0745
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes