Information card for entry 2244231

Structure parameters

• Chemical name: 3-(3-Hydroxyphenyl)-1-(1<i>H</i>-pyrrol-2-yl)prop-2-en-1-one hemihydrate
• Formula: C26 H24 N2 O5
• Calculated formula: C26 H24 N2 O5
• Title of publication: Crystal structure and Hirshfeld surface analysis of 3-(3-hy-droxy-phen-yl)-1-(1<i>H</i>-pyrrol-2-yl)prop-2-en-1-one hemihydrate.
• Authors of publication: Ismail, Ahmad Zaidi; Gunasekharan, Mohanapriya; Karunakaran, Thiruventhan; Mohd Faudzi, Siti Munirah
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 4
• Pages of publication: 287 - 291
• a: 11.9096 ± 0.0001 Å
• b: 5.5836 ± 0.0001 Å
• c: 16.8121 ± 0.0002 Å
• α: 90°
• β: 105.356 ± 0.001°
• γ: 90°
• Cell volume: 1078.07 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes