Information card for entry 2012024

Structure parameters

• Chemical name: 3-Phenylazo-2-(4-methoxyphenylamino)-2-penten-4-one
• Formula: C18 H19 N3 O2
• Calculated formula: C18 H19 N3 O2
• SMILES: c1(ccccc1)N/N=C(/C(=O)C)\C(=N\c1ccc(cc1)OC)C
• Title of publication: 4-(4-Methoxyphenylamino)-3-phenylazo-3-penten-2-one
• Authors of publication: Kettmann, Viktor; Lokaj, Jan; Petr Šimunek; Vladimír Macháček
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 6
• Pages of publication: 737 - 739
• a: 11.525 ± 0.005 Å
• b: 14.465 ± 0.006 Å
• c: 9.761 ± 0.003 Å
• α: 90°
• β: 92.82 ± 0.04°
• γ: 90°
• Cell volume: 1625.3 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.153
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes