Information card for entry 1544200

Structure parameters

• Formula: C23 H21 N3 O
• Calculated formula: C23 H21 N3 O
• SMILES: O=C(N(N=C(c1ccccc1)c1ccccc1)c1ncccc1C)/C=C/C
• Title of publication: Pyramidalization/twisting of the amide functional group via remote steric congestion triggered by metal coordination.
• Authors of publication: Adachi, Shinya; Kumagai, Naoya; Shibasaki, Masakatsu
• Journal of publication: Chemical science
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 1
• Pages of publication: 85 - 90
• a: 11.3565 ± 0.0002 Å
• b: 11.5389 ± 0.0002 Å
• c: 15.0221 ± 0.0003 Å
• α: 90°
• β: 107.367 ± 0.008°
• γ: 90°
• Cell volume: 1878.78 ± 0.1 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.0636
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1571
• Weighted residual factors for all reflections included in the refinement: 0.1613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No