Information card for entry 7248673

Structure parameters

• Formula: C21 H19 N3 O
• Calculated formula: C21 H19 N3 O
• SMILES: C(#N)C(=Cc1ccccc1Oc1ccccc1N1CCCCC1)C#N
• Title of publication: C(sp3)–H cyclizations of 2-(2-vinyl)phenoxy-tert-anilines
• Authors of publication: Dunkel, Petra; Bogdán, Dóra; Deme, Ruth; Zimber, Ádám; Ballayová, Veronika; Csizmadia, Eszter; Kontra, Bence; Kalydi, Eszter; Bényei, Attila; Mátyus, Péter; Mucsi, Zoltán
• Journal of publication: RSC Advances
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 16784 - 16800
• a: 27.317 ± 0.005 Å
• b: 8.519 ± 0.005 Å
• c: 19.641 ± 0.005 Å
• α: 90 ± 0.005°
• β: 127.83 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3610 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1174
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.1909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No