Information card for entry 7238454

Structure parameters

• Common name: 7d2B
• Chemical name: 4-bromophenylboronate derivative of [7S,8R]-1-methyl- 7,8-dihydroisoquinoline-7,8-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: 12.683 ± 0.002 Å
• b: 4.267 ± 0.002 Å
• c: 14.339 ± 0.002 Å
• α: 90°
• β: 107.93 ± 0.05°
• γ: 90°
• Cell volume: 738.3 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.083
• Residual factor for significantly intense reflections: 0.0829
• Weighted residual factors for significantly intense reflections: 0.2513
• Weighted residual factors for all reflections included in the refinement: 0.2514
• Goodness-of-fit parameter for all reflections included in the refinement: 2.689
• Diffraction radiation wavelength: 0.92 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No