Information card for entry 7157416

Structure parameters

• Formula: C21 H23 N O2
• Calculated formula: C21 H23 N O2
• SMILES: O=C1C(=C(Nc2ccccc2c2ccccc2)CC(C1)C)OCC
• 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: 13.583 ± 0.003 Å
• b: 8.561 ± 0.002 Å
• c: 15.116 ± 0.003 Å
• α: 90°
• β: 97.03 ± 0.03°
• γ: 90°
• Cell volume: 1744.5 ± 0.7 ų
• Cell temperature: 298.15 K
• Ambient diffraction temperature: 298.15 K
• Number of distinct elements: 4
• 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: 0.0695
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No