Information card for entry 7227087

Structure parameters

• Formula: C18 H18 Cl N O
• Calculated formula: C18 H18 Cl N O
• SMILES: Clc1ccc(N/C(=C\C(=O)CC)Cc2ccccc2)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: 5.8282 ± 0.0002 Å
• b: 10.3586 ± 0.0003 Å
• c: 13.2061 ± 0.0004 Å
• α: 77.465 ± 0.002°
• β: 86.009 ± 0.002°
• γ: 76.595 ± 0.001°
• Cell volume: 756.91 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No