Information card for entry 7214126

Structure parameters

• Formula: C23 H20 N2
• Calculated formula: C23 H20 N2
• SMILES: N1=C(CC(=Nc2ccccc12)Cc1ccc(C)cc1)c1ccccc1
• Title of publication: Catalyst-free chemo-/regio-/stereo-selective amination of alk-3-ynones. Synthesis of 1,5-benzodiazepines and 3-amino-2-alkenones
• Authors of publication: Solan, Agnes; Nişanci, Bilal; Belcher, Miranda; Young, Jonathon; Schäfer, Christian; Wheeler, Kraig A.; Török, Béla; Dembinski, Roman
• Journal of publication: Green Chemistry
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 1120
• a: 10.2819 ± 0.0009 Å
• b: 10.7707 ± 0.0009 Å
• c: 15.6284 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1730.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0568
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1401
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No