Information card for entry 7155024

Structure parameters

• Formula: C69 H48 F6 N11 O5
• Calculated formula: C69 H48 F6 N11 O5
• 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: 11.4992 ± 0.0008 Å
• b: 13.2277 ± 0.0006 Å
• c: 20.0327 ± 0.001 Å
• α: 80.075 ± 0.004°
• β: 80.054 ± 0.005°
• γ: 76.358 ± 0.005°
• Cell volume: 2889 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.151
• Residual factor for significantly intense reflections: 0.0783
• Weighted residual factors for significantly intense reflections: 0.1802
• Weighted residual factors for all reflections included in the refinement: 0.2479
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No