Information card for entry 4029637

Structure parameters

• Formula: C12 H9 N3
• Calculated formula: C12 H9 N3
• SMILES: c12ccccc1n(c1ccccc1)nn2
• Title of publication: Palladium-Nanoparticle-Catalyzed 1,7-Palladium Migration Involving C-H Activation, Followed by Intramolecular Amination: Regioselective Synthesis of N1-Arylbenzotriazoles and an Evaluation of Their Inhibitory Activity toward Indoleamine 2,3-Dioxygenase.
• Authors of publication: Takagi, Koji; Al-Amin, Mohammad; Hoshiya, Naoyuki; Wouters, Johan; Sugimoto, Hiroshi; Shiro, Yoshitsugu; Fukuda, Hayato; Shuto, Satoshi; Arisawa, Mitsuhiro
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 13
• Pages of publication: 6366 - 6371
• a: 8.357 ± 0.0005 Å
• b: 10.5669 ± 0.0009 Å
• c: 10.885 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 961.23 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No