Information card for entry 1554527

Structure parameters

• Formula: C32 H34 Br0 Cl N O4
• Calculated formula: C32 H34 Cl N O4
• SMILES: O(Cc1ccccc1)CCC[C@@]([C@@H]1N(C(=O)c2ccc(Cl)cc2)CCc2c1oc1ccccc21)(COC)C
• Title of publication: A highly enantioselective synthetic method towards the α2c-adrenoceptor antagonist ORM-10921
• Authors of publication: Ma, Qiaoning; Yang, Xiaodi; Lei, Xinsheng; Lin, Guo-Qiang
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 6
• Pages of publication: 773
• a: 6.1903 ± 0.0012 Å
• b: 13.744 ± 0.003 Å
• c: 32.103 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2731.3 ± 0.9 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0353
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No