Information card for entry 7115885

Structure parameters

• Common name: pyrroloindoline_2
• Formula: C26 H29 N3 O8
• Calculated formula: C26 H29 N3 O8
• SMILES: O(C(=O)[C@@]12C[C@](N[C@@H]1N(c1c2cccc1)C(=O)OCC)(c1c(N(=O)=O)ccc(c1)C)C(=O)OC)C(C)C.O(C(=O)[C@]12C[C@@](N[C@H]1N(c1c2cccc1)C(=O)OCC)(c1c(N(=O)=O)ccc(c1)C)C(=O)OC)C(C)C
• 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: 13.7695 ± 0.0002 Å
• b: 7.385 ± 0.0002 Å
• c: 24.6016 ± 0.0004 Å
• α: 90°
• β: 97.695 ± 0.001°
• γ: 90°
• Cell volume: 2479.15 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0406
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for all reflections: 0.1069
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0234
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No