Information card for entry 7159690

Structure parameters

• Formula: C36 H46 N2 O4
• Calculated formula: C36 H46 N2 O4
• SMILES: O(C(=O)[C@@H]1[C@H](n2c(c(c3ccccc23)C)[C@H]1CC(=O)OCC)c1[nH]c2c(c1C)cc(cc2C(C)(C)C)C(C)(C)C)CC.O(C(=O)[C@H]1[C@@H](n2c(c(c3ccccc23)C)[C@@H]1CC(=O)OCC)c1[nH]c2c(c1C)cc(cc2C(C)(C)C)C(C)(C)C)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: 8.3075 ± 0.0003 Å
• b: 10.5823 ± 0.0003 Å
• c: 19.6489 ± 0.0007 Å
• α: 98.16 ± 0.001°
• β: 91.301 ± 0.001°
• γ: 111.168 ± 0.001°
• Cell volume: 1589.39 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0745
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1312
• 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