Information card for entry 1543674

Structure parameters

• Chemical name: 1-Allyl-5-(2,5-dimethyl-1<i>H</i>-pyrrol-1-yl)-1<i>H</i>-indazole
• Formula: C16 H17 N3
• Calculated formula: C16 H17 N3
• SMILES: n1(c(C)ccc1C)c1cc2cnn(c2cc1)CC=C
• Title of publication: 1-Allyl-5-(2,5-dimethyl-1<i>H</i>-pyrrol-1-yl)-1<i>H</i>-indazole
• Authors of publication: El Ghozlani, Mohamed; Rais, Adiba; Rakib, El Mostapha; Mojahidi, Souad; Saadi, Mohamed; El Ammari, Lahcen
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 7
• Pages of publication: x161121
• a: 7.514 ± 0.0002 Å
• b: 10.3737 ± 0.0003 Å
• c: 17.8484 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1391.25 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes