Information card for entry 2242075

Structure parameters

• Chemical name: 2-Methyl-<i>N</i>-[(5-phenylfuran-2-yl)methyl]propan-2-aminium (2<i>Z</i>)-3-carboxyacrylate
• Formula: C19 H23 N O5
• Calculated formula: C19 H23 N O5
• SMILES: o1c(C[NH2+]C(C)(C)C)ccc1c1ccccc1.[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: 7.5177 ± 0.0004 Å
• b: 9.8339 ± 0.0006 Å
• c: 12.1951 ± 0.0007 Å
• α: 94.387 ± 0.001°
• β: 94.552 ± 0.001°
• γ: 91.578 ± 0.001°
• Cell volume: 895.57 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1013
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes