Information card for entry 7151003

Structure parameters

• Formula: C10 H11 N O2
• Calculated formula: C10 H11 N O2
• SMILES: [C@@H]1(O)[C@H](O)C(=CC=C1)n1cccc1
• Title of publication: Regioselectivity and stereoselectivity of dioxygenase catalysed cis-dihydroxylation of mono- and tri-cyclic azaarene substrates
• Authors of publication: Boyd, Derek R.; Sharma, Narain D.; Coen, Gerard P.; Hempenstall, Francis; Ljubez, Vera; Malone, John F.; Allen, Christopher C. R.; Hamilton, John T. G.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 21
• Pages of publication: 3957 - 3966
• a: 13.076 ± 0.004 Å
• b: 4.98 ± 0.002 Å
• c: 21.362 ± 0.011 Å
• α: 90°
• β: 103.18 ± 0.03°
• γ: 90°
• Cell volume: 1354.4 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0752
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.2037
• Weighted residual factors for all reflections included in the refinement: 0.2061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No