Information card for entry 1502119

Structure parameters

• Formula: C16 H17 N3
• Calculated formula: C16 H17 N3
• SMILES: c12cc(c(cc1nnn2c1cc(c(cc1)C)C)C)C
• Title of publication: Pd-catalyzed C-H activation/C-N bond formation: a new route to 1-aryl-1H-benzotriazoles.
• Authors of publication: Kumar, Rapolu Kiran; Ali, Md Ashif; Punniyamurthy, Tharmalingam
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 2102 - 2105
• a: 13.2943 ± 0.0007 Å
• b: 7.4099 ± 0.0004 Å
• c: 27.6216 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2721 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0952
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No