Information card for entry 7159689

Structure parameters

• Formula: C28 H30 N2 O4
• Calculated formula: C28 H30 N2 O4
• SMILES: O(C(=O)C[C@@H]1[C@H]([C@@H](n2c1c(c1c2cccc1)C)c1[nH]c2c(cccc2)c1C)C(=O)OCC)CC.O(C(=O)C[C@H]1[C@@H]([C@H](n2c1c(c1c2cccc1)C)c1[nH]c2c(cccc2)c1C)C(=O)OCC)CC
• Title of publication: The rapid construction and biological evaluation of densely substituted pyrrolo[1,2-<i>a</i>]indoles <i>via</i> a BF₃·OEt₂-assisted cascade approach.
• Authors of publication: Mali, Ghanshyam; Kumar Yadav, Vinay; Priya, Himani; Shukla, Manjari; Pandey, Peeyush; Kumar, Akhilesh; Paranjothy, Manikandan; Bhattacharyya, Sudipta; Erande, Rohan D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 48
• Pages of publication: 9659 - 9668
• a: 8.3294 ± 0.0019 Å
• b: 9.907 ± 0.002 Å
• c: 16.337 ± 0.004 Å
• α: 75.76 ± 0.003°
• β: 78.824 ± 0.003°
• γ: 69.309 ± 0.003°
• Cell volume: 1213.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No