Information card for entry 7151004

Structure parameters

• Formula: C11 H13 N O2
• Calculated formula: C11 H13 N O2
• SMILES: [C@@H]1(O)[C@H](O)C(=CCC1)c1cnccc1
• 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: 15.561 ± 0.006 Å
• b: 6.152 ± 0.002 Å
• c: 11.984 ± 0.006 Å
• α: 90°
• β: 122.08 ± 0.03°
• γ: 90°
• Cell volume: 972.1 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No