Information card for entry 2311336

Structure parameters

• Chemical name: 1-{4-Hydroxy-3-[(pyrrolidin-1-yl)methyl]phenyl}-3-phenylprop-2-en-1-one
• Formula: C20 H21 N O2
• Calculated formula: C20 H21 N O2
• SMILES: O=C(/C=C/c1ccccc1)c1ccc(O)c(c1)CN1CCCC1
• Title of publication: Crystal structure of 1-{4-hy-droxy-3-[(pyrrolidin-1-yl)meth-yl]phen-yl}-3-phenyl-prop-2-en-1-one.
• Authors of publication: Aydın, Abdullah; Akkurt, Mehmet; Gul, Halise Inci; Yerdelen, Kadir Ozden; Celik, Raziye Catak
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2016
• Journal volume: 72
• Journal issue: Pt 5
• Pages of publication: 696 - 698
• a: 5.8403 ± 0.0005 Å
• b: 16.3195 ± 0.0013 Å
• c: 17.3615 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1654.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No