Information card for entry 7120631

Structure parameters

• Chemical name: pyrrolo indoles
• Formula: C20 H17 N O3
• Calculated formula: C20 H17 N O3
• SMILES: O=C1n2c3ccccc3cc2[C@@H]([C@@H]1c1ccccc1)CC(=O)OC.O=C1n2c3ccccc3cc2[C@H]([C@H]1c1ccccc1)CC(=O)OC
• Title of publication: Ruthenium-catalysed one-pot regio- and diastereoselective synthesis of pyrrolo[1,2-a]indoles via cascade C-H functionalization/annulation
• Authors of publication: Singh, Sukhdev; Butani, Himanshu H.; Vachhani, Dipak D.; shah, Anamik; V. Van der Eycken, erik
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 11.121 ± 0.0003 Å
• b: 16.834 ± 0.0012 Å
• c: 9.341 ± 0.0007 Å
• α: 90°
• β: 113.213 ± 0.003°
• γ: 90°
• Cell volume: 1607.17 ± 0.18 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.065
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No