Information card for entry 4117440

Structure parameters

• Formula: C25 H26 Br Cl N2 O2
• Calculated formula: C25 H26 Br Cl N2 O2
• SMILES: Brc1ccc(cc1)C[NH2+]CC[C@@H]1[C@@H](c2ccccc2)[C@H](c2ccccc2)[C@H]1N(=O)=O.[Cl-]
• Title of publication: Asymmetric Organocatalytic Formal [2 + 2]-Cycloadditions via Bifunctional H-Bond Directing Dienamine Catalysis
• Authors of publication: Łukasz Albrecht; Gustav Dickmeiss; Fabio Cruz Acosta; Carles Rodríguez-Escrich; Rebecca L. Davis; Karl Anker Jørgensen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 2543 - 2546
• a: 8.07317 ± 0.00017 Å
• b: 8.55027 ± 0.00017 Å
• c: 16.8646 ± 0.0003 Å
• α: 90°
• β: 98.677 ± 0.0019°
• γ: 90°
• Cell volume: 1150.8 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No