Information card for entry 4024546

Structure parameters

• Formula: C21 H22 N3 O
• Calculated formula: C21 H22 N3 O
• SMILES: n1c(oc(N=C(NC(C)(C)C)C)c1c1ccccc1)c1ccccc1
• 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: 13.5064 ± 0.0005 Å
• b: 10.7007 ± 0.0004 Å
• c: 14.0638 ± 0.0005 Å
• α: 90°
• β: 115.798 ± 0.002°
• γ: 90°
• Cell volume: 1830.03 ± 0.12 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No