Information card for entry 2214687

Structure parameters

• Chemical name: 2-{[3-(1<i>H</i>-indol-3-yl)propenyl]methylammonio}phenolate
• Formula: C19 H20 N2 O
• Calculated formula: C19 H20 N2 O
• SMILES: [O-]c1ccc(cc1C(=[NH+]/CCc1c[nH]c2c1cccc2)/C)C
• Title of publication: Zwitterionic 2-{[3-(1<i>H</i>-indol-3-yl)propenyl]methylammonio}phenolate
• Authors of publication: Ali, Hapipah M.; Emmy Maryati, Omar; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3458 - o3458
• a: 13.517 ± 0.0002 Å
• b: 8.5778 ± 0.0001 Å
• c: 14.4551 ± 0.0002 Å
• α: 90°
• β: 114.619 ± 0.001°
• γ: 90°
• Cell volume: 1523.66 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0564
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes