Information card for entry 4037546

Structure parameters

• Formula: C23 H22 N2 O4
• Calculated formula: C23 H22 N2 O4
• SMILES: O=C(OCC)c1cc(c2ccc(/N=N/c3ccc(cc3)C)ccc12)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: 8.2051 ± 0.0002 Å
• b: 14.4648 ± 0.0004 Å
• c: 17.5416 ± 0.0005 Å
• α: 70.834 ± 0.003°
• β: 81.487 ± 0.002°
• γ: 82.58 ± 0.002°
• Cell volume: 1937.62 ± 0.1 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: 0.0906
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1393
• 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