Information card for entry 7121287

Structure parameters

• Formula: C28 H22 Br Cl N2 O2
• Calculated formula: C28 H22 Br Cl N2 O2
• SMILES: Brc1cc2C(=O)N(C/C=C\3[C@]4(c5c(N[C@]4(CC3)CCl)cccc5)c3ccccc3)C(=O)c2cc1.Brc1cc2C(=O)N(C/C=C\3[C@@]4(c5c(N[C@@]4(CC3)CCl)cccc5)c3ccccc3)C(=O)c2cc1
• 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: 32.328 ± 0.01 Å
• b: 10.078 ± 0.003 Å
• c: 15.161 ± 0.004 Å
• α: 90°
• β: 109.44 ± 0.008°
• γ: 90°
• Cell volume: 4658 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0684
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No