Information card for entry 7115884

Structure parameters

• Common name: pyrroloindoline_1
• Formula: C25 H26 F N3 O8
• Calculated formula: C25 H26 F N3 O8
• SMILES: Fc1cc([C@]2(N[C@@H]3N(C(=O)OCC)c4c([C@@]3(C2)C(=O)OC(C)C)cccc4)C(=O)OC)c(N(=O)=O)cc1.Fc1cc([C@@]2(N[C@H]3N(C(=O)OCC)c4c([C@]3(C2)C(=O)OC(C)C)cccc4)C(=O)OC)c(N(=O)=O)cc1
• Title of publication: A cation-directed two-component cascade approach to enantioenriched pyrroloindolines
• Authors of publication: Jamie R. Wolstenhulme; Alex Cavell; Matija Gredicak; Russell W. Driver; Martin D. Smith
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 13585
• a: 13.9144 ± 0.0001 Å
• b: 7.4231 ± 0.0001 Å
• c: 23.8094 ± 0.0001 Å
• α: 90°
• β: 97.5321 ± 0.0005°
• γ: 90°
• Cell volume: 2438.01 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0377
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for all reflections: 0.0964
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0422
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No