Information card for entry 2224617

Structure parameters

• Chemical name: 7-Chloro-2-[1-(4-methoxyphenyl)pyrazol-4-yl]-3,3-dimethyl-3<i>H</i>-indole
• Formula: C20 H18 Cl N3 O
• Calculated formula: C20 H18 Cl N3 O
• SMILES: Clc1c2N=C(C(c2ccc1)(C)C)c1cn(nc1)c1ccc(OC)cc1
• Title of publication: 7-Chloro-2-[1-(4-methoxyphenyl)pyrazol-4-yl]-3,3-dimethyl-3<i>H</i>-indole
• Authors of publication: Helliwell, Madeleine; Afghan, Arash; Keshvari, Foroogh; Baradarani, Mehdi M.; Joule, John A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o112
• a: 11.635 ± 0.003 Å
• b: 10.328 ± 0.003 Å
• c: 14.141 ± 0.004 Å
• α: 90°
• β: 95.681 ± 0.005°
• γ: 90°
• Cell volume: 1690.9 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0667
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes