Information card for entry 7121286

Structure parameters

• Formula: C24 H24 Br N O4
• Calculated formula: C24 H24 Br N O4
• SMILES: Brc1ccc([C@@]23c4c(N[C@@]2(CCC\3=C/C(=O)OCC)C(=O)OCC)cccc4)cc1.Brc1ccc([C@]23c4c(N[C@]2(CCC\3=C/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: 11.8749 ± 0.0012 Å
• b: 13.1162 ± 0.0014 Å
• c: 14.6639 ± 0.0016 Å
• α: 90°
• β: 106.809 ± 0.002°
• γ: 90°
• Cell volume: 2186.4 ± 0.4 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0961
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No