Information card for entry 7062282

Structure parameters

• Formula: C39 H30 N4 O5
• Calculated formula: C39 H30 N4 O5
• SMILES: Cn1c2ccccc2c(c1)[C@@]12C(=O)N(C(=O)[C@@H]1C1(c3c4c(cccc4)[nH]c23)C(=O)c2ccccc2C1=O)c1ccccc1.C(=O)N(C)C.Cn1c2ccccc2c(c1)[C@]12C(=O)N(C(=O)[C@H]1C1(c3c4c(cccc4)[nH]c23)C(=O)c2ccccc2C1=O)c1ccccc1.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: 10.131 ± 0.002 Å
• b: 11.507 ± 0.003 Å
• c: 15.601 ± 0.004 Å
• α: 72.289 ± 0.007°
• β: 86.07 ± 0.008°
• γ: 68.259 ± 0.007°
• Cell volume: 1607.3 ± 0.7 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: 0.0882
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No