Information card for entry 4513815

Structure parameters

• Formula: C17 H17 N3 O
• Calculated formula: C17 H17 N3 O
• SMILES: O1CCc2ccccc2[C@@H]1n1nnc2c1cc(c(c2)C)C
• Title of publication: Ruthenium-Catalyzed C-H Bond Activation Approach to Azolyl Aminals and Hemiaminal Ethers, Mechanistic Evaluations, and Isomer Interconversion.
• Authors of publication: Singh, Manish K.; Akula, Hari K.; Satishkumar, Sakilam; Stahl, Lothar; Lakshman, Mahesh K.
• Journal of publication: ACS catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 1921 - 1928
• a: 8.6937 ± 0.0001 Å
• b: 8.2505 ± 0.0001 Å
• c: 9.8923 ± 0.0002 Å
• α: 90°
• β: 96.8229 ± 0.0007°
• γ: 90°
• Cell volume: 704.524 ± 0.019 ų
• Ambient diffraction temperature: 99.98 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0887
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No