Information card for entry 4128050

Structure parameters

• Formula: C21 H14 N2
• Calculated formula: C21 H14 N2
• 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: 4.9489 ± 0.0002 Å
• b: 12.6503 ± 0.0004 Å
• c: 23.4534 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1468.3 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No