Information card for entry 7213068

Structure parameters

• Chemical name: (5_a,6_b,9a_a,10_a,15_a,16_b,17_a)-15a-Bromo- 5,6,9a,10,15,15a,16,17-octahydro-5,17:10,15-diepoxy- 6,16-methanobenzo[5',6']cyclodeca[2',1'-3,4]cyclopenta [1,2-b]naphthaleno-9,18-dione
• Formula: C26 H17 Br O4
• Calculated formula: C26 H17 Br O4
• SMILES: Br[C@@]12[C@H](C(=O)C3=C2[C@H]2[C@H]4O[C@H](c5ccccc45)[C@@H](C=C3)C2=O)[C@H]2O[C@@H]1c1c2cccc1.Br[C@]12[C@@H](C(=O)C3=C2[C@@H]2[C@@H]4O[C@@H](c5ccccc45)[C@H](C=C3)C2=O)[C@@H]2O[C@H]1c1c2cccc1
• Title of publication: Thermal cycloaddition reactions of azulene-1,5-quinones and azulene-1,7-quinones with cyclic dienes and cycloheptatriene
• Authors of publication: Mori, Akira; Yan, Yong Zhe; Kato, Nobuo; Takeshita, Hitoshi; Nozoe, Tetsuo
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 1999
• Journal issue: 15
• Pages of publication: 2129
• a: 12.699 ± 0.002 Å
• b: 16.985 ± 0.002 Å
• c: 9.715 ± 0.002 Å
• α: 90°
• β: 101.75 ± 0.01°
• γ: 90°
• Cell volume: 2051.5 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0398
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1015
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No