Information card for entry 1508682

Structure parameters

• Formula: C15 H8 Br N O
• Calculated formula: C15 H8 Br N O
• SMILES: Brc1cc2c(Oc3ccccc3C(=C2)C#N)cc1
• Title of publication: One-pot transition-metal-free synthesis of dibenzo[b,f]oxepins from 2-halobenzaldehydes.
• Authors of publication: Choi, Young Lok; Lim, Hye Sun; Lim, Hwan Jung; Heo, Jung-Nyoung
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 19
• Pages of publication: 5102 - 5105
• a: 11.0306 ± 0.0006 Å
• b: 3.906 ± 0.0002 Å
• c: 26.505 ± 0.002 Å
• α: 90°
• β: 91.877 ± 0.004°
• γ: 90°
• Cell volume: 1141.37 ± 0.12 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• 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: 0.0472
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No