Information card for entry 7121284

Structure parameters

• Formula: C24 H24 Br N O4
• Calculated formula: C24 H24 Br N O4
• SMILES: Brc1ccc([C@@]23c4c(N[C@@]2([C@@H](C23CC2)C(=O)OCC)C(=O)OCC)cccc4)cc1.Brc1ccc([C@]23c4c(N[C@]2([C@H](C23CC2)C(=O)OCC)C(=O)OCC)cccc4)cc1
• Title of publication: An atmosphere and light tuned highly diastereoselective synthesis of cyclobuta/penta[b]indoles from aniline-tethered alkylidenecyclopropanes with alkynes.
• Authors of publication: Cao, Bo; Wei, Yin; Shi, Min
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 23
• Pages of publication: 2870 - 2873
• a: 9.1087 ± 0.0012 Å
• b: 9.6236 ± 0.0013 Å
• c: 13.9209 ± 0.0018 Å
• α: 106.948 ± 0.003°
• β: 95.031 ± 0.003°
• γ: 99.718 ± 0.003°
• Cell volume: 1138.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0859
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No