Information card for entry 4034926

Structure parameters

• Formula: C12 H12 N2 O
• Calculated formula: C12 H12 N2 O
• SMILES: C(=O)(c1cccn1C)Nc1ccccc1
• 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: 5.0802 ± 0.0005 Å
• b: 17.971 ± 0.002 Å
• c: 10.991 ± 0.0011 Å
• α: 90°
• β: 90.471 ± 0.011°
• γ: 90°
• Cell volume: 1003.4 ± 0.18 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0435
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No