Information card for entry 7155025

Structure parameters

• Formula: C28 H23 Cl F3 N5 O3
• Calculated formula: C28 H23 Cl F3 N5 O3
• Title of publication: Modelling flavoenzymatic charge transfer events: development of catalytic indole deuteration strategies.
• Authors of publication: Murray, Alexander T.; Challinor, Jonathan D.; Gulácsy, Christina E; Lujan, Cristina; Hatcher, Lauren E.; Pudney, Christopher R.; Raithby, Paul R.; John, Matthew P.; Carbery, David R.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 15
• Pages of publication: 3787 - 3792
• a: 6.6629 ± 0.0007 Å
• b: 25.004 ± 0.003 Å
• c: 14.956 ± 0.002 Å
• α: 90°
• β: 97.81 ± 0.012°
• γ: 90°
• Cell volume: 2468.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1083
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 0.839
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No