Information card for entry 7227088

Structure parameters

• Formula: C23 H19 N3 O2
• Calculated formula: C23 H19 N3 O2
• SMILES: O=N(=O)c1cc2N=C(CC(=Nc2cc1)c1ccccc1)Cc1ccc(C)cc1
• Title of publication: Regioselective “hydroamination” of alk-3-ynones with non-symmetrical o-phenylenediamines. Synthesis of diversely substituted 3H-1,5-benzodiazepines via (Z)-3-amino-2-alkenones
• Authors of publication: Young, Jonathon; Schäfer, Christian; Solan, Agnes; Baldrica, Anthony; Belcher, Miranda; Nişanci, Bilal; Wheeler, Kraig A.; R. Trivedi, Evan; Török, Béla; Dembinski, Roman
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 108
• Pages of publication: 107081
• a: 21.4737 ± 0.001 Å
• b: 16.0302 ± 0.0008 Å
• c: 5.5546 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1912.05 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No