Information card for entry 4037545

Structure parameters

• Formula: C26 H27 N O4
• Calculated formula: C26 H27 N O4
• SMILES: O=C(OCC)c1c(c(c2ccc(N3CCCC3)ccc12)C(=O)OCC)c1ccccc1
• Title of publication: Synthesis of 6-Amino- and 6-Arylazoazulenes via Nucleophilic Aromatic Substitution and Their Reactivity and Properties.
• Authors of publication: Shoji, Taku; Sugiyama, Shuhei; Takeuchi, Mutsumi; Ohta, Akira; Sekiguchi, Ryuta; Ito, Shunji; Yatsu, Tomoaki; Okujima, Tetsuo; Yasunami, Masafumi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 3
• Pages of publication: 1257 - 1275
• a: 7.5809 ± 0.0002 Å
• b: 9.1799 ± 0.0003 Å
• c: 16.1134 ± 0.0004 Å
• α: 104.725 ± 0.003°
• β: 97.399 ± 0.002°
• γ: 97.091 ± 0.002°
• Cell volume: 1061.15 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0548
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No