Information card for entry 8000133

Structure parameters

• Formula: C28 H22 Br2 N2 O6
• Calculated formula: C28 H22 Br2 N2 O6
• SMILES: BrCCOC(=O)C(=C1\C=CC(=O)[C@@H]2[C@H]1[C@@H]1[C@H]2C(=O)C=CC\1=C(C(=O)OCCBr)\C#N)\C#N.c1ccccc1.BrCCOC(=O)C(=C1\C=CC(=O)[C@H]2[C@@H]1[C@H]1[C@@H]2C(=O)C=CC\1=C(C(=O)OCCBr)\C#N)\C#N.c1ccccc1
• Title of publication: Topochemical Reaction of 7-Bromoethoxycarbonyl-7-cyano-1,4-benzoquinone Methide in the Solid State
• Authors of publication: Itoh, Takahito; Tachino, Kyoko; Uno, Takahiro; Kubo, Masataka; Tohnai, Norimitsu; Miyata, Mikiji
• Journal of publication: Chemistry Letters
• Year of publication: 2006
• Journal volume: 35
• Journal issue: 8
• Pages of publication: 918
• a: 7.821 ± 0.001 Å
• b: 11.178 ± 0.002 Å
• c: 17.083 ± 0.003 Å
• α: 72.91 ± 0.02°
• β: 89.72 ± 0.02°
• γ: 76.71 ± 0.02°
• Cell volume: 1386.1 ± 0.4 ų
• Cell temperature: 213.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.2283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.91
• Diffraction radiation wavelength: 1.5419 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No