Information card for entry 1520597

Structure parameters

• Formula: C16 H12 Cl N O
• Calculated formula: C16 H12 Cl N O
• SMILES: Clc1ccc([C@]23NC(=O)c4ccccc4[C@H]2C3)cc1
• Title of publication: Enantioselective palladium(0)-catalyzed intramolecular cyclopropane functionalization: access to dihydroquinolones, dihydroisoquinolones and the BMS-791325 ring system
• Authors of publication: Pedroni, J.; Saget, T.; Donets, P. A.; Cramer, N.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 9
• Pages of publication: 5164
• a: 9.3918 ± 0.0009 Å
• b: 13.5329 ± 0.0015 Å
• c: 51.624 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6561.3 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No