Information card for entry 1508728

Structure parameters

• Chemical name: 2-Pyrazol-1-yl-1H-indole
• Formula: C11 H9 N3
• Calculated formula: C11 H9 N3
• SMILES: c1ccn(c2cc3ccccc3[nH]2)n1
• Title of publication: Highly Regioselective C-N Bond Formation through C-H Azolation of Indoles Promoted by Iodine in Aqueous Media.
• Authors of publication: Wu, Wen-Bin; Huang, Jing-Mei
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 23
• Pages of publication: 5832 - 5835
• a: 10.7653 ± 0.0004 Å
• b: 11.5943 ± 0.0004 Å
• c: 29.2492 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3650.8 ± 0.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 3
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1605
• Weighted residual factors for all reflections included in the refinement: 0.1725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No