Information card for entry 2241877

Structure parameters

• Chemical name: (5<i>RS</i>)-(<i>Z</i>)-4-[5-(Furan-2-yl)-3-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-4-oxobut-2-enoic acid
• Formula: C17 H14 N2 O4
• Calculated formula: C17 H14 N2 O4
• SMILES: O=C(N1N=C(CC1c1occc1)c1ccccc1)/C=C\C(=O)O
• Title of publication: Crystal structures of (5<i>RS</i>)-(<i>Z</i>)-4-[5-(furan-2-yl)-3-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-4-oxobut-2-enoic acid and (5<i>RS</i>)-(<i>Z</i>)-4-[5-(furan-2-yl)-3-(thiophen-2-yl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]-4-oxobut-2-enoic acid
• Authors of publication: Borisova, Kseniya K.; Toze, Flavien A. A.; Yagafarov, Nniyaz Z.; Zubkov, Fedor I.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Khrustalev, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 11
• Pages of publication: 1557 - 1561
• a: 7.294 ± 0.0015 Å
• b: 10.738 ± 0.002 Å
• c: 10.845 ± 0.002 Å
• α: 114.1 ± 0.03°
• β: 102.46 ± 0.03°
• γ: 97.57 ± 0.03°
• Cell volume: 733.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0916
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.1798
• Weighted residual factors for all reflections included in the refinement: 0.1989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.9699 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes