Information card for entry 1557054

Structure parameters

• Formula: C20 H14 I N
• Calculated formula: C20 H14 I N
• SMILES: c1(c(n2ccccc2c1c1ccccc1)c1ccccc1)I
• Title of publication: Straightforward Access to 2-Iodoindolizines via Iodine-Mediated Cyclization of 2-Pyridylallenes
• Authors of publication: Martinez, Thibaut; Alahyen, Ismail; Lemière, Gilles; Mouriès-Mansuy, Virginie; Fensterbank, Louis
• Journal of publication: Organic Process Research & Development
• Year of publication: 2020
• a: 16.5305 ± 0.0008 Å
• b: 18.7386 ± 0.001 Å
• c: 10.5281 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3261.2 ± 0.3 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0273
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No