Information card for entry 1554946

Structure parameters

• Formula: C14 H12 N2 O
• Calculated formula: C14 H12 N2 O
• SMILES: o1c2c3ccccc3nc(c2nc1C)C1CC1
• Title of publication: Gold-catalyzed dual annulation of azide-tethered alkynes with nitriles: expeditious synthesis of oxazolo[4,5-c]quinolines
• Authors of publication: Su, Han; Bao, Ming; Pei, Chao; Hu, Wenhao; Qiu, Lihua; Xu, Xinfang
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 14
• Pages of publication: 2404
• a: 7.2536 ± 0.0006 Å
• b: 9.2341 ± 0.0009 Å
• c: 9.3515 ± 0.001 Å
• α: 85.065 ± 0.008°
• β: 81.059 ± 0.008°
• γ: 68.355 ± 0.008°
• Cell volume: 574.85 ± 0.1 ų
• Cell temperature: 295.25 ± 0.1 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0923
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No