Information card for entry 4034925

Structure parameters

• Common name: SY-2-55-1
• Formula: C21 H21 N3 O2
• Calculated formula: C21 H21 N3 O2
• SMILES: c1(cc(cn1C)N(C)C(=O)c1ccccc1)C(=O)N(C)c1ccccc1
• Title of publication: Conformational Properties of Aromatic Oligoamides Bearing Pyrrole Rings.
• Authors of publication: Tojo, Yukiko; Urushibara, Ko; Yamamoto, Sawori; Mori, Hirotoshi; Masu, Hyuma; Kudo, Mayumi; Hirano, Tomoya; Azumaya, Isao; Kagechika, Hiroyuki; Tanatani, Aya
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 8
• Pages of publication: 4606 - 4617
• a: 11.894 ± 0.0019 Å
• b: 7.2711 ± 0.0011 Å
• c: 22.184 ± 0.003 Å
• α: 90°
• β: 102.61 ± 0.002°
• γ: 90°
• Cell volume: 1872.2 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0871
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No