Information card for entry 7158087

Structure parameters

• Formula: C13 H21 Br N O3 P
• Calculated formula: C13 H21 Br N O3 P
• SMILES: Brc1c([nH]cc1)C(=O)OP(=O)(C(C)(C)C)C(C)(C)C
• Title of publication: Synthesis of ¹³C/¹⁹F/²H labeled indoles for use as tryptophan precursors for protein NMR spectroscopy.
• Authors of publication: Maleckis, Ansis; Herath, Iresha D.; Otting, Gottfried
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 23
• Pages of publication: 5133 - 5147
• a: 26.9719 ± 0.0007 Å
• b: 26.9719 ± 0.0007 Å
• c: 11.6599 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7346 ± 0.3 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 K
• Number of distinct elements: 6
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0281
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No