Information card for entry 7216874

Structure parameters

• Formula: C11 H9 Cl3 O2
• Calculated formula: C11 H9 Cl3 O2
• SMILES: Cl[C@@H]1C(=O)O[C@]21[C@@H]1CC=CC=C[C@@H]1C2(Cl)Cl.Cl[C@H]1C(=O)O[C@@]21[C@H]1CC=CC=C[C@H]1C2(Cl)Cl
• Title of publication: [2 + 2] Cycloaddition reaction of cycloheptatriene with dichloroketene. A novel and efficient synthetic strategy for the synthesis of 2-hydroxyazulene
• Authors of publication: Yokoyama, Ryuji; Ito, Shunji; Watanabe, Masataka; Harada, Nobuyuki; Kabuto, Chizuko; Morita, Noboru
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 18
• Pages of publication: 2257
• a: 9.751 ± 0.001 Å
• b: 18.486 ± 0.001 Å
• c: 14.7287 ± 0.0006 Å
• α: 90°
• β: 115.759 ± 0.0004°
• γ: 90°
• Cell volume: 2391.1 ± 0.3 ų
• Cell temperature: 293.2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for all reflections included in the refinement: 0.0421
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No