Information card for entry 7120632

Structure parameters

• Chemical name: Pyrrolo indoles
• Formula: C26 H19 N O3
• Calculated formula: C26 H19 N O3
• SMILES: O=C1n2c([C@@H]3[C@]1(c1c([C@H]3C(=O)OC)cccc1)c1ccccc1)cc1ccccc21.O=C1n2c([C@H]3[C@@]1(c1c([C@@H]3C(=O)OC)cccc1)c1ccccc1)cc1ccccc21
• 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: 17.476 ± 0.0013 Å
• b: 13.893 ± 0.0011 Å
• c: 8.302 ± 0.0005 Å
• α: 90°
• β: 96.346 ± 0.004°
• γ: 90°
• Cell volume: 2003.3 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No