Information card for entry 2009109

Structure parameters

• Chemical name: 3'-(2,3-Dimethyl-5-oxo-1-phenyl-3-pyrazolin-4-yl) Spiro (5-fluoro-3H-indol-3,2'-thiazolidine)-2,4'-(1H)-dione
• Formula: C21 H17 F N4 O3 S
• Calculated formula: C21 H17 F N4 O3 S
• SMILES: S1C2(N(C(=O)C1)c1c(n(n(c1=O)c1ccccc1)C)C)C(=O)Nc1ccc(F)cc21
• Title of publication: 3'-(2,3-Dimethyl-5-oxo-1-phenyl-3-pyrazolin-4-yl)-5-fluorospiro[3<i>H</i>-indole-3,2'-thiazolidine]-2(1<i>H</i>),4'-dione
• Authors of publication: Jain, Subhash C.; Sinha, Juhi; Bhagat, Sunita; Babu, B. Ravindra; Bali, Shilpika
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 1826 - 1829
• a: 10.1159 ± 0.0005 Å
• b: 15.5291 ± 0.0007 Å
• c: 13.363 ± 0.0006 Å
• α: 90°
• β: 110.744 ± 0.001°
• γ: 90°
• Cell volume: 1963.12 ± 0.16 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• 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: 0.053
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections: 0.097
• Weighted residual factors for significantly intense reflections: 0.09
• Goodness-of-fit parameter for all reflections: 1.03
• Goodness-of-fit parameter for significantly intense reflections: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes