Information card for entry 1554941

Structure parameters

• Formula: C39 H30 Cl N O
• Calculated formula: C39 H30 Cl N O
• SMILES: O1c2cccc(Cl)c2C(NC(c2ccccc2)(c2ccccc2)c2ccccc2)C1(c1ccccc1)c1ccccc1
• Title of publication: Synthesis of substituted dihydrobenzofurans via tandem S(N)Ar/5-exo-trig cyclization.
• Authors of publication: Koy, Maximilian; Engle, Keary M.; Henling, Lawrence M.; Takase, Michael K.; Grubbs, Robert H.
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 8
• Pages of publication: 1986 - 1989
• a: 14.7817 ± 0.0005 Å
• b: 10.4931 ± 0.0003 Å
• c: 20.1054 ± 0.0007 Å
• α: 90°
• β: 110.04 ± 0.0011°
• γ: 90°
• Cell volume: 2929.66 ± 0.17 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No