Information card for entry 1518397

Structure parameters

• Common name: cis-3a toluene solvate
• Chemical name: racemic 4'-ethyl 5'-methyl(3R,4'S,5'R)-1-acetyl-5-fluoro-2'-(4-methyoxyphenyl)-2-oxo- 4',5'-dihydrospiro[indoline-3,3'-pyrrole]-4',5'-dicarboxylate
• Formula: C32 H31 F N2 O7
• Calculated formula: C32 H31 F N2 O7
• Title of publication: Titanium(IV)-catalyzed stereoselective synthesis of spirooxindole-1-pyrrolines.
• Authors of publication: Badillo, Joseph J.; Ribeiro, Carlos J. A.; Olmstead, Marilyn M.; Franz, Annaliese K.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 24
• Pages of publication: 6270 - 6273
• a: 8.7859 ± 0.0002 Å
• b: 12.7763 ± 0.0004 Å
• c: 13.096 ± 0.0003 Å
• α: 81.6796 ± 0.0009°
• β: 76.9516 ± 0.0008°
• γ: 86.6732 ± 0.0008°
• Cell volume: 1416.52 ± 0.06 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0472
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No