Information card for entry 7119985

Structure parameters

• Formula: C22 H14 Cl N O
• Calculated formula: C22 H14 Cl N O
• SMILES: c1c(c(c2c(ccc(c2)Cl)n1)c1ccccc1)C(=O)c1ccccc1
• Title of publication: α,β-Functionalization of Saturated Ketones with Anthranils via Cu-Catalyzed Sequential Dehydrogenation/Aza-Michael Addition/Annulation Cascade Reactions in One-Pot
• Authors of publication: Tiwari, Dharmendra Kumar; Tiwari, Dipak Kumar; Mandalaparthi, Phanindrudu; Wakade, Sandip Balasaheb; Nanubolu, Jagadeesh Babu
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 11.809 ± 0.0009 Å
• b: 13.9475 ± 0.0011 Å
• c: 10.4695 ± 0.0008 Å
• α: 90°
• β: 93.477 ± 0.001°
• γ: 90°
• Cell volume: 1721.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0892
• Residual factor for significantly intense reflections: 0.0815
• Weighted residual factors for significantly intense reflections: 0.1504
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.357
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No