Information card for entry 7062281

Structure parameters

• Formula: C43 H41 N5 O4
• Calculated formula: C43 H41 N5 O4
• SMILES: Cn1c2ccccc2c(c1)[C@@]12C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@]1(C(=O)N(CCCC)c3c1cc(C)cc3)c1c2[nH]c2c1cccc2.C(=O)N(C)C.Cn1c2ccccc2c(c1)[C@]12C(=O)N(c3ccccc3)C(=O)[C@H]1[C@@]1(C(=O)N(CCCC)c3c1cc(C)cc3)c1c2[nH]c2c1cccc2.C(=O)N(C)C
• Title of publication: Selective construction of polycyclic cyclohepta[b]indoles and cyclopenta[b]indoles via cycloaddition reaction of 3-(indol-3-yl)maleimides and (indol-2-yl)methanols
• Authors of publication: Sun, Jing; Yan, Chen; Sun, Qiu; Han, Ying; Yan, Chao-Guo
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 14
• Pages of publication: 6694 - 6699
• a: 11.3858 ± 0.0005 Å
• b: 11.7752 ± 0.0005 Å
• c: 15.6044 ± 0.0007 Å
• α: 77.5323 ± 0.0013°
• β: 83.5022 ± 0.0014°
• γ: 66.2724 ± 0.0012°
• Cell volume: 1869.26 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0934
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No