Information card for entry 4034449

Structure parameters

• Formula: C25 H26 Br N3 O2
• Calculated formula: C25 H26 Br N3 O2
• SMILES: Brc1cc2[nH]c3c(c2cc1)CCN1[C@H]3C[C@@H]2CC[C@@H](N(=O)=O)[C@@H]([C@H]2C1)c1ccccc1
• Title of publication: Enantioselective Synthesis of Yohimbine Analogues by an Organocatalytic and Pot-Economic Strategy.
• Authors of publication: Kao, Hsin-Kai; Lin, Xin-Jie; Hong, Bor-Cherng; Yang, Van-Wei; Lee, Gene-Hsiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 18
• Pages of publication: 12138 - 12147
• a: 5.6471 ± 0.0002 Å
• b: 14.5583 ± 0.0004 Å
• c: 13.5116 ± 0.0004 Å
• α: 90°
• β: 98.2257 ± 0.0007°
• γ: 90°
• Cell volume: 1099.39 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0305
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No