Information card for entry 4029829

Structure parameters

• Formula: C20 H14 Br N O3
• Calculated formula: C20 H14 Br N O3
• SMILES: Brc1ccc(c2c(c(cc(c2)c2occc2)C(=O)OCC)C#N)cc1
• Title of publication: One-Pot Regioselective Synthesis of meta-Terphenyls via [3 + 3] Annulation of Nitroallylic Acetates with Alkylidenemalononitriles.
• Authors of publication: Gopi, Elumalai; Namboothiri, Irishi N. N.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 16
• Pages of publication: 7468 - 7476
• a: 7.446 ± 0.003 Å
• b: 7.6 ± 0.003 Å
• c: 29.561 ± 0.011 Å
• α: 90°
• β: 97.206 ± 0.01°
• γ: 90°
• Cell volume: 1659.6 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0513
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No