Information card for entry 2243127

Structure parameters

• Chemical name: 4-[3-(4-Hydroxyphenyl)-4,5-dihydro-1<i>H</i>-pyrazol-5-yl]-2-methoxyphenol monohydrate
• Formula: C16 H18 N2 O4
• Calculated formula: C16 H18 N2 O4
• SMILES: O(c1c(O)ccc(c1)C1NN=C(c2ccc(O)cc2)C1)C.O
• Title of publication: Synthesis, crystal structure and Hirshfeld surface analysis of 4-[3-(4-hydroxyphenyl)-4,5-dihydro-1<i>H</i>-pyrazol-5-yl]-2-methoxyphenol monohydrate
• Authors of publication: Duong Khanh, Linh; Hanh Trinh Thi, My; Quynh Bui Thi, Thuy; Vu Quoc, Trung; Nguyen Thien, Vuong; Van Meervelt, Luc
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 11
• Pages of publication: 1590 - 1594
• a: 12.1452 ± 0.0005 Å
• b: 8.1784 ± 0.0003 Å
• c: 31.2738 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3106.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes