Information card for entry 1569661

Structure parameters

• Chemical name: 2-[5-(2,3-Dimethoxynaphthalen-1-yl)-4,5-dihydro-1<i>H</i>-pyrazol-3-yl]-3-methoxyphenol
• Formula: C22 H22 N2 O4
• Calculated formula: C22 H22 N2 O4
• SMILES: Oc1c(c(ccc1)OC)C1=NNC(C1)c1c(c(cc2ccccc12)OC)OC
• Title of publication: 2-[5-(2,3-Dimethoxynaphthalen-1-yl)-4,5-dihydro-1H-pyrazol-3-yl]-3-methoxyphenol
• Authors of publication: Sung, Jiha
• Journal of publication: IUCrData
• Year of publication: 2023
• Journal volume: 8
• Journal issue: 8
• Pages of publication: x230668
• a: 9.6536 ± 0.0009 Å
• b: 9.0435 ± 0.0009 Å
• c: 21.599 ± 0.002 Å
• α: 90°
• β: 94.473 ± 0.002°
• γ: 90°
• Cell volume: 1879.9 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• 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: 0.1143
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1491
• Weighted residual factors for all reflections included in the refinement: 0.1841
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No