Information card for entry 7151437

Structure parameters

• Chemical name: (3E,4E)-4-(dimethylamino)-5-[(E)-phenyldiazenyl]pent-4-ene-2,3-dione 3-(phenylhydrazone)
• Formula: C19 H21 N5 O
• Calculated formula: C19 H21 N5 O
• SMILES: O=C(C(=N/Nc1ccccc1)/C(=C\N=N\c1ccccc1)N(C)C)C
• Title of publication: An NMR and X-ray study of the structure of the azo coupling product of 4-dimethylaminopent-3-en-2-one and benzenediazonium-tetrafluoroborate
• Authors of publication: Petr Šimůnek; Valerio Bertolasi; Antonín Lyčka; Vladimír Macháček
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 18
• Pages of publication: 3250 - 3256
• a: 10.5524 ± 0.0002 Å
• b: 10.8377 ± 0.0002 Å
• c: 16.4357 ± 0.0004 Å
• α: 90°
• β: 101.829 ± 0.0008°
• γ: 90°
• Cell volume: 1839.73 ± 0.07 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.0873
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No