Information card for entry 4037542

Structure parameters

• Formula: C21 H23 Br2 N O4
• Calculated formula: C21 H23 Br2 N O4
• SMILES: Brc1c(c2c(c1C(=O)OCC)ccc(N1CCCCC1)c(c2)Br)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: 4.84176 ± 0.00019 Å
• b: 18.7757 ± 0.0005 Å
• c: 21.9789 ± 0.0009 Å
• α: 90°
• β: 94.933 ± 0.004°
• γ: 90°
• Cell volume: 1990.64 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0454
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No