Information card for entry 1555974

Structure parameters

• Formula: C17 H14 Br N3 O
• Calculated formula: C17 H14 Br N3 O
• SMILES: Brc1cc2C[C@@H](n3nnc(c3)c3ccccc3)[C@@H](O)c2cc1
• Title of publication: Kinetic Resolution Driven Diastereo- and Enantioselective Synthesis of cis-β-Heteroaryl Amino Cycloalkanols by Ruthenium-Catalyzed Asymmetric Transfer Hydrogenation.
• Authors of publication: Vyas, Vijyesh K.; Bhanage, Bhalchandra M.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 24
• Pages of publication: 6436 - 6439
• a: 5.4346 ± 0.0003 Å
• b: 9.6489 ± 0.0005 Å
• c: 14.5339 ± 0.0008 Å
• α: 90°
• β: 99.157 ± 0.002°
• γ: 90°
• Cell volume: 752.41 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0252
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0431
• Weighted residual factors for all reflections included in the refinement: 0.044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No