Information card for entry 4027077

Structure parameters

• Formula: C27 H23 Br Cl2 N2 O3
• Calculated formula: C27 H23 Br Cl2 N2 O3
• SMILES: C1(=O)c2ccccc2[C@]2(c3cc(c(cc3CCN12)OC)OC)c1c[nH]c2ccc(cc12)Br.C(Cl)Cl
• Title of publication: Brønsted Acid Catalyzed Enantioselective α-Amidoalkylation in the Synthesis of Isoindoloisoquinolines
• Authors of publication: Eider Aranzamendi; Nuria Sotomayor; Esther Lete
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 2986 - 2991
• a: 8.7283 ± 0.0001 Å
• b: 12.0028 ± 0.0002 Å
• c: 23.2475 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2435.5 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0406
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No