Information card for entry 7229832

Structure parameters

• Common name: (E)-3-[1-(dibenzylamino)-3-(4-methoxyphenyl)indolizin-7-yl]-3-(4-methoxyphenyl)-1-(pyridin-2-yl)prop-2-en-1-one
• Formula: C44 H37 N3 O3
• Calculated formula: C44 H37 N3 O3
• SMILES: c1cccnc1C(=O)/C=C(c1ccc(OC)cc1)/c1ccn2c(c3ccc(OC)cc3)cc(c2c1)N(Cc1ccccc1)Cc1ccccc1
• 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: 12.1335 ± 0.0016 Å
• b: 12.3113 ± 0.0016 Å
• c: 12.6442 ± 0.0017 Å
• α: 87.101 ± 0.003°
• β: 86.513 ± 0.003°
• γ: 69.271 ± 0.003°
• Cell volume: 1762.4 ± 0.4 ų
• Cell temperature: 297 ± 2 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: 0.1904
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1668
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No