Information card for entry 4024543

Structure parameters

• Formula: C23 H16 N2 O3 S
• Calculated formula: C23 H16 N2 O3 S
• SMILES: s1c(cc2ccccc12)c1nc(Cc2ccccc2)c(NC(=O)c2occc2)o1
• Title of publication: Development of a Diversity-Oriented Approach to Oxazole-5-amide Libraries
• Authors of publication: Mark J. Thompson; Harry Adams; Beining Chen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 3856 - 3865
• a: 9.1248 ± 0.0005 Å
• b: 9.1789 ± 0.0005 Å
• c: 13.5217 ± 0.0007 Å
• α: 78.917 ± 0.003°
• β: 78.654 ± 0.003°
• γ: 68.433 ± 0.003°
• Cell volume: 1023.68 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0543
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No