Information card for entry 2242076

Structure parameters

• Chemical name: <i>N</i>-[(5-Iodofuran-2-yl)methyl]-2-methylpropan-2-aminium (2<i>Z</i>)-3-carboxyprop-2-enoate
• Formula: C13 H18 I N O5
• Calculated formula: C13 H18 I N O5
• SMILES: Ic1oc(C[NH2+]C(C)(C)C)cc1.[O-]C(=O)/C=C\C(=O)O
• Title of publication: Interaction between maleic acid and <i>N</i>-<i>R</i>-furfurylamines: crystal structure of 2-methyl-<i>N</i>-[(5-phenylfuran-2-yl)methyl]propan-2-aminium (2<i>Z</i>)-3-carboxyacrylate and <i>N</i>-[(5-iodofuran-2-yl)methyl]-2-methylpropan-2-aminium (2<i>Z</i>)-3-carboxyprop-2-enoate
• Authors of publication: Kvyatkovskaya, Elisaveta A.; Zaytsev, Vladimir P.; Zubkov, Fedor I.; Dorovatovskii, Pavel V.; Zubavichus, Yan V.; Khrustalev, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 4
• Pages of publication: 515 - 519
• a: 5.7501 ± 0.0012 Å
• b: 28.272 ± 0.006 Å
• c: 9.6402 ± 0.0019 Å
• α: 90°
• β: 93.17 ± 0.03°
• γ: 90°
• Cell volume: 1564.8 ± 0.6 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: 0.0469
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.9699 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes