Information card for entry 7227090

Structure parameters

• Formula: C25 H24 N2
• Calculated formula: C25 H24 N2
• SMILES: N1=C(CC(=Nc2c(cc(cc12)C)C)Cc1ccc(cc1)C)c1ccccc1
• 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: 7.5902 ± 0.0003 Å
• b: 14.0682 ± 0.0005 Å
• c: 18.3473 ± 0.0007 Å
• α: 90°
• β: 97.945 ± 0.003°
• γ: 90°
• Cell volume: 1940.33 ± 0.13 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0992
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No