Information card for entry 7155013

Structure parameters

• Formula: C9 H5 Cl N2 O2
• Calculated formula: C9 H5 Cl N2 O2
• SMILES: c1nc2COc3c(c2o1)cc(cn3)Cl
• Title of publication: Synthesis and orthogonal functionalization of oxazolo[5',4':4,5]pyrano[2,3-b]pyridine by intra- and intermolecular Pd-catalyzed direct C-H bond heteroarylation.
• Authors of publication: Théveau, Laure; Schneider, Cédric; Querolle, Olivier; Meerpoel, Lieven; Levacher, Vincent; Hoarau, Christophe
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 13
• Pages of publication: 3459 - 3468
• a: 6.6155 ± 0.0011 Å
• b: 7.022 ± 0.0012 Å
• c: 9.6435 ± 0.0017 Å
• α: 82.132 ± 0.003°
• β: 76.879 ± 0.003°
• γ: 71.863 ± 0.003°
• Cell volume: 413.54 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.059
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1415
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No