Information card for entry 7229831

Structure parameters

• Common name: (E)-3-[1-(dibenzylamino)-3-phenylindolizin-7-yl]-3-phenyl-1-(pyridin-2-yl)prop-2-en-1-one
• Formula: C42 H33 N3 O
• Calculated formula: C42 H33 N3 O
• SMILES: n12c(cc(/C(=C/C(=O)c3ncccc3)c3ccccc3)cc2)c(N(Cc2ccccc2)Cc2ccccc2)cc1c1ccccc1
• Title of publication: Metal-free remote-site C‒H alkenylation: regio- and diastereoselective synthesis of solvatochromic dyes
• Authors of publication: Albaladejo, María José; González-Soria, María José; Alonso, Francisco
• Journal of publication: Green Chemistry
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 3
• Pages of publication: 701
• a: 10.822 ± 0.003 Å
• b: 12.45 ± 0.003 Å
• c: 13.434 ± 0.004 Å
• α: 68.323 ± 0.006°
• β: 84.539 ± 0.007°
• γ: 77.041 ± 0.007°
• Cell volume: 1639 ± 0.8 ų
• Cell temperature: 297 ± 1 K
• Ambient diffraction temperature: 297 ± 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: 0.1985
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1747
• Weighted residual factors for all reflections included in the refinement: 0.2945
• Goodness-of-fit parameter for all reflections included in the refinement: 0.751
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No