Information card for entry 2241878

Structure parameters

• Chemical name: (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
• Formula: C15 H12 N2 O4 S
• Calculated formula: C15 H12 N2 O4 S
• SMILES: s1c(C2=NN(C(C2)c2occc2)C(=O)/C=C\C(=O)O)ccc1
• 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: 9.6702 ± 0.0019 Å
• b: 13.15 ± 0.003 Å
• c: 11.24 ± 0.002 Å
• α: 90°
• β: 98.29 ± 0.03°
• γ: 90°
• Cell volume: 1414.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0496
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.9699 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes