Information card for entry 7151155

Structure parameters

• Formula: C11 H15 Cl2 N O2
• Calculated formula: C11 H15 Cl2 N O2
• SMILES: Clc1ccc([C@@H]([C@H](C)[NH3+])CC(=O)O)cc1.[Cl-]
• Title of publication: Synthesis of alpha,beta-unsaturated gamma-lactams via asymmetric iridium-catalysed allylic substitution.
• Authors of publication: Spiess, Stephanie; Berthold, Carola; Weihofen, Robert; Helmchen, Günter
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 15
• Pages of publication: 2357 - 2360
• a: 7.3431 ± 0.0003 Å
• b: 6.158 ± 0.0003 Å
• c: 14.2504 ± 0.0006 Å
• α: 90°
• β: 90.828 ± 0.001°
• γ: 90°
• Cell volume: 644.32 ± 0.05 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No