Information card for entry 7054003

Structure parameters

• Common name: Compound X
• Formula: C22 H22 N2 O5
• Calculated formula: C22 H22 N2 O5
• SMILES: O=c1oc2cc(N(CC)CC)ccc2cc1C(=O)Nc1ccc(C(=O)OC)cc1
• Title of publication: The amide bridge in donor‒acceptor systems: delocalization depends on push‒pull stress
• Authors of publication: Maldonado-Domínguez, Mauricio; Arcos-Ramos, Rafael; Romero, Margarita; Flores-Pérez, Blas; Farfán, Norberto; Santillan, Rosa; Lacroix, Pascal G.; Malfant, Isabelle
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 1
• Pages of publication: 260
• a: 8.4489 ± 0.0004 Å
• b: 8.9514 ± 0.0004 Å
• c: 12.9033 ± 0.0007 Å
• α: 92.3649 ± 0.003°
• β: 104.602 ± 0.0025°
• γ: 92.5782 ± 0.003°
• Cell volume: 942 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0702
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No