Information card for entry 4037544

Structure parameters

• Formula: C23 H22 N2 O4
• Calculated formula: C23 H22 N2 O4
• SMILES: O=C(OCC)c1cc(c2c1ccc(/N=N/c1ccc(cc1)C)cc2)C(=O)OCC
• 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: 12.7322 ± 0.0005 Å
• b: 7.4012 ± 0.0003 Å
• c: 21.0629 ± 0.0008 Å
• α: 90°
• β: 104.743 ± 0.004°
• γ: 90°
• Cell volume: 1919.49 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0692
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No