Information card for entry 4033985

Structure parameters

• Formula: C14 H11 N3 O
• Calculated formula: C14 H11 N3 O
• SMILES: O=C(Nn1c2ncccc2cc1)c1ccccc1
• Title of publication: <i>N</i>-Amino-7-azaindole as the <i>N</i>,<i>N</i>'-Bidentate Directing Group: Ruthenium-Catalyzed Oxidative Annulation of <i>N</i>-(7-Azaindole)benzamides with Alkynes via C-H Bond Activation.
• Authors of publication: Sagara, Prateep Singh; Siril, Prem Felix; Ravikumar, Ponneri Chandrababu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 19
• Pages of publication: 12314 - 12323
• a: 11.8814 ± 0.0004 Å
• b: 19.457 ± 0.0004 Å
• c: 11.4871 ± 0.0004 Å
• α: 90°
• β: 115.705 ± 0.004°
• γ: 90°
• Cell volume: 2392.75 ± 0.15 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: 0.053
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No