Information card for entry 2223051

Structure parameters

• Chemical name: 4-[4-(Dimethylamino)benzylidene]-2,6-dimethylcyclohexa-2,5-dienone
• Formula: C17 H19 N O
• Calculated formula: C17 H19 N O
• SMILES: CN(c1ccc(cc1)C=C1C=C(C)C(=O)C(=C1)C)C
• Title of publication: 4-[4-(Dimethylamino)benzylidene]-2,6-dimethylcyclohexa-2,5-dienone
• Authors of publication: Hampel, Nathalie; Richter, Dorothea; Ofial, Armin R.; Mayr, Herbert; Mayer, Peter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2102
• a: 14.5357 ± 0.0003 Å
• b: 7.2759 ± 0.0002 Å
• c: 27.5473 ± 0.0005 Å
• α: 90°
• β: 104.646 ± 0.0014°
• γ: 90°
• Cell volume: 2818.74 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0882
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes