Information card for entry 7224133

Structure parameters

• Formula: C16 H9 N O3
• Calculated formula: C16 H9 N O3
• SMILES: c1(ccccc1)c1nc2c(c3c(oc2=O)cccc3)o1
• Title of publication: Synthesis of fused oxazole containing coumarin derivatives via oxidative cross coupling reaction using a combination of CuCl2 and TBHP
• Authors of publication: Belal, Md; Khan, Abu Taleb
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 7.1596 ± 0.0004 Å
• b: 13.3572 ± 0.0007 Å
• c: 13.0999 ± 0.0006 Å
• α: 90°
• β: 98.358 ± 0.004°
• γ: 90°
• Cell volume: 1239.47 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1093
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1238
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No