Information card for entry 7157417

Structure parameters

• Formula: C18 H19 N3 O
• Calculated formula: C18 H19 N3 O
• SMILES: c12ccccc1C1C(=O)CC(CC=1Nc1cc(C)nn21)(C)C
• Title of publication: Rh-Catalyzed C-H activation/intramolecular condensation for the construction of benzo[f]pyrazolo[1,5-a][1,3]diazepines.
• Authors of publication: Ning, Yi; He, Xinwei; Zuo, Youpeng; Wang, Jian; Tang, Qiang; Xie, Mengqing; Li, Ruxue; Shang, Yongjia
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 15
• Pages of publication: 2893 - 2901
• a: 7.2409 ± 0.0013 Å
• b: 19.433 ± 0.004 Å
• c: 10.923 ± 0.002 Å
• α: 90°
• β: 95.667 ± 0.002°
• γ: 90°
• Cell volume: 1529.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No