Information card for entry 1502284

Structure parameters

• Formula: C27 H26 Br Cl3 N2 O2
• Calculated formula: C27 H26 Br Cl3 N2 O2
• SMILES: Brc1ccc2N[C@@H]3[C@@H]([C@@H](c4ccccc4)CN(=O)=O)CC[C@H]3[C@@H](c2c1)c1ccccc1.ClC(Cl)Cl
• Title of publication: Asymmetric organocatalytic synthesis of complex cyclopenta[b]quinoline derivatives.
• Authors of publication: Jensen, Kim L.; Dickmeiss, Gustav; Donslund, Bjarke S.; Poulsen, Pernille H.; Jørgensen, Karl Anker
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 14
• Pages of publication: 3678 - 3681
• a: 9.9605 ± 0.0002 Å
• b: 11.4468 ± 0.0003 Å
• c: 13.0628 ± 0.0003 Å
• α: 111.413 ± 0.002°
• β: 100.86 ± 0.0019°
• γ: 101.302 ± 0.002°
• Cell volume: 1303.38 ± 0.06 ų
• Cell temperature: 100.3 K
• Ambient diffraction temperature: 100.3 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: Kα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No