Information card for entry 1550078

Structure parameters

• Chemical name: Ethyl 4-(3,4,6-trimethyl-1-phenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridin-5-yl)benzoate
• Formula: C24 H23 N3 O2
• Calculated formula: C24 H23 N3 O2
• SMILES: O=C(OCC)c1ccc(c2c(nc3n(nc(c3c2C)C)c2ccccc2)C)cc1
• Title of publication: Ethyl 4-(3,4,6-trimethyl-1-phenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridin-5-yl)benzoate
• Authors of publication: Jouha, Jabrane; Loubidi, Mohamed; El Hafi, Mohamed; Tber, Zahira; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 10
• Pages of publication: x181449
• a: 8.6962 ± 0.0012 Å
• b: 8.7349 ± 0.0012 Å
• c: 14.559 ± 0.002 Å
• α: 106.468 ± 0.002°
• β: 92.949 ± 0.002°
• γ: 111.771 ± 0.002°
• Cell volume: 969.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes