Information card for entry 4128049

Structure parameters

• Formula: C27 H16 N2
• Calculated formula: C27 H16 N2
• SMILES: n1n2c(c3c1c1c(cc3)ccc3c1cccc3)c1c(cc2)ccc2c1cccc2
• Title of publication: Sydnone-Based Approach to Heterohelicenes through 1,3-Dipolar-Cycloadditions.
• Authors of publication: Yen-Pon, Expédite; Champagne, Pier Alexandre; Plougastel, Lucie; Gabillet, Sandra; Thuéry, Pierre; Johnson, Mizuki; Muller, Gilles; Pieters, Grégory; Taran, Frédéric; Houk, K. N.; Audisio, Davide
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 4
• Pages of publication: 1435 - 1440
• a: 16.6965 ± 0.0011 Å
• b: 5.8107 ± 0.0004 Å
• c: 18.3992 ± 0.0013 Å
• α: 90°
• β: 104.082 ± 0.004°
• γ: 90°
• Cell volume: 1731.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0793
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No