Information card for entry 7159046

Structure parameters

• Chemical name: (E)-4,4-dimethyl-1-(3-nitro-1H-indol-1-yl)-1-phenylpent-1-en-3-one
• Formula: C21 H20 N2 O3
• Calculated formula: C21 H20 N2 O3
• Title of publication: Phosphine-catalysed denitrative rearomatising (3 + 2) annulation of α,β-ynones and 3-nitroindoles.
• Authors of publication: Dutta, Lona; Chattopadhyay, Anwita; Yadav, Nisha; Ramasastry, S. S. V.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 4
• Pages of publication: 738 - 742
• a: 9.9977 ± 0.0007 Å
• b: 10.0721 ± 0.0007 Å
• c: 10.6301 ± 0.0008 Å
• α: 73.343 ± 0.007°
• β: 82.375 ± 0.006°
• γ: 63.636 ± 0.007°
• Cell volume: 918.83 ± 0.13 ų
• Cell temperature: 293 ± 1 K
• Ambient diffraction temperature: 293 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.11
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1642
• Weighted residual factors for all reflections included in the refinement: 0.2074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No