Information card for entry 7238453

Structure parameters

• Common name: 2D1B
• Chemical name: 4-bromophenylboronate derivative of [5R,6S]-2-methyl-5,6-dihydroquinoline-5,6-diol
• Formula: C16 H13 B Br N O2
• Calculated formula: C16 H13 B Br N O2
• Title of publication: Naphthalene-dioxygenase catalysed cis-dihydroxylation of bicyclic azaarenes
• Authors of publication: Chopard, Claude; Bertho, Gildas; Prangé, Thierry
• Journal of publication: RSC Adv.
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 2
• Pages of publication: 605
• a: 4.32 ± 0.004 Å
• b: 10.637 ± 0.004 Å
• c: 16.09 ± 0.004 Å
• α: 90 ± 0.005°
• β: 94.11 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 737.5 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No