Information card for entry 8000134

Structure parameters

• Formula: C11 H8 Br N O3
• Calculated formula: C11 H8 Br N O3
• SMILES: BrCCOC(=O)C(C#N)=C1C=CC(=O)C=C1
• 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: 4.108 ± 0.001 Å
• b: 11.388 ± 0.002 Å
• c: 11.496 ± 0.002 Å
• α: 93.34 ± 0.02°
• β: 94.58 ± 0.02°
• γ: 90.96 ± 0.02°
• Cell volume: 535.05 ± 0.19 ų
• Cell temperature: 93.2 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: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.2127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.897
• Diffraction radiation wavelength: 1.5419 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No