Information card for entry 7105496

Structure parameters

• Formula: C33 H34 Br N5 O8
• Calculated formula: C33 H34 Br N5 O8
• SMILES: Brc1ccc(cc1)C(=O)O[C@H]1CCC2=C1[C@H]1N(N([C@@H]3[C@H]1N1N([C@@H]3C2)C(=O)N(C1=O)c1ccccc1)C(=O)OC(C)C)C(=O)OC(C)C.Brc1ccc(cc1)C(=O)O[C@@H]1CCC2=C1[C@@H]1N(N([C@H]3[C@@H]1N1N([C@H]3C2)C(=O)N(C1=O)c1ccccc1)C(=O)OC(C)C)C(=O)OC(C)C
• Title of publication: An anti-tetraamination of a 1,3-diene unit via cascade annulations of the azulenone scaffold with dicarbonyl azo-compounds
• Authors of publication: Ishigaki, Yuhei; Mahendar, Velisoju; Oguri, Hiroki; Oikawa, Hideaki
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 19
• Pages of publication: 3304 - 3305
• a: 12.0539 ± 0.0002 Å
• b: 23.6403 ± 0.0004 Å
• c: 12.1023 ± 0.0002 Å
• α: 90°
• β: 108.951 ± 0.001°
• γ: 90°
• Cell volume: 3261.72 ± 0.1 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1067
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.158
• Weighted residual factors for all reflections included in the refinement: 0.2151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No