Information card for entry 1518396

Structure parameters

• Common name: trans-3a
• Chemical name: racemic 4'-ethyl 5'-methyl(3R,4'S,5'S)-1-acetyl-5-fluoro-2'-(4-methyoxyphenyl)- 2-oxo-4'5'-dihydrospiro[indoline-3,3'-pyrrole]-4'5'-dicarboxylate
• Formula: C25 H23 F N2 O7
• Calculated formula: C25 H23 F N2 O7
• SMILES: Fc1ccc2N(C(=O)[C@]3(c2c1)C(=N[C@@H]([C@H]3C(=O)OCC)C(=O)OC)c1ccc(OC)cc1)C(=O)C.Fc1ccc2N(C(=O)[C@@]3(c2c1)C(=N[C@H]([C@@H]3C(=O)OCC)C(=O)OC)c1ccc(OC)cc1)C(=O)C
• 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: 31.188 ± 0.009 Å
• b: 10.623 ± 0.003 Å
• c: 28.223 ± 0.008 Å
• α: 90°
• β: 100.167 ± 0.003°
• γ: 90°
• Cell volume: 9204 ± 5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No