Information card for entry 4034924

Structure parameters

• Formula: C13 H14 N2 O
• Calculated formula: C13 H14 N2 O
• SMILES: C(=O)(c1cccn1C)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: 7.3701 ± 0.0009 Å
• b: 9.5761 ± 0.0012 Å
• c: 16.635 ± 0.002 Å
• α: 100.276 ± 0.002°
• β: 91.347 ± 0.002°
• γ: 102.839 ± 0.002°
• Cell volume: 1123.9 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0576
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No