Information card for entry 7108773

Structure parameters

• Formula: C20 H12 Cl N O
• Calculated formula: C20 H12 Cl N O
• SMILES: Clc1c2Oc3c(c4n(c2ccc1)c1ccccc1c4)cccc3
• Title of publication: Highly regioselective synthesis of fused seven-membered rings through copper-catalyzed cross-coupling
• Authors of publication: Peng Sang; Ming Yu; Hangfei Tu; Jianwei Zou; Yuhong Zhang
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 701
• a: 20.86 ± 0.0015 Å
• b: 6.7273 ± 0.0004 Å
• c: 21.7338 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3049.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.088
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No