Information card for entry 2241074

Structure parameters

• Chemical name: 3,5-Dimethoxy-2-[5-(naphthalen-1-yl)-4,5-dihydro-1<i>H</i>-pyrazol-3-yl]phenol
• Formula: C21 H20 N2 O3
• Calculated formula: C21 H20 N2 O3
• SMILES: O(c1c(C2=NNC(C2)c2cccc3ccccc23)c(O)cc(OC)c1)C
• Title of publication: Crystal structure of 3,5-dimethoxy-2-[5-(naphthalen-1-yl)-4,5-dihydro-1<i>H</i>-pyrazol-3-yl]phenol
• Authors of publication: Koh, Dongsoo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 10
• Pages of publication: o708 - o709
• a: 7.6248 ± 0.0005 Å
• b: 8.6044 ± 0.0006 Å
• c: 13.1757 ± 0.0009 Å
• α: 92.832 ± 0.004°
• β: 90.777 ± 0.003°
• γ: 99.099 ± 0.003°
• Cell volume: 852.3 ± 0.1 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 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: 0.0375
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes