Information card for entry 7156034

Structure parameters

• Formula: C48 H30 F5 N O2
• Calculated formula: C48 H30 F5 N O2
• SMILES: OC(c1c(n(C(=C(c2ccc(F)cc2)c2ccc(F)cc2)C(=O)c2ccccc2)c2c1cc(F)cc2)c1ccccc1)(c1ccc(F)cc1)c1ccc(F)cc1
• Title of publication: A BF₃·Et₂O catalyzed atom-economical approach to highly substituted indole-3-carbinols from nitrosobenzenes and propargylic alcohols.
• Authors of publication: Muthusamy, Sengodagounder; Balasubramani, Alagesan; Suresh, Eringathodi
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 5
• Pages of publication: 756 - 764
• a: 29.898 ± 0.003 Å
• b: 12.7893 ± 0.0014 Å
• c: 24.928 ± 0.003 Å
• α: 90°
• β: 123.131 ± 0.002°
• γ: 90°
• Cell volume: 7982.2 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.087
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1533
• Weighted residual factors for all reflections included in the refinement: 0.1601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No