Information card for entry 4024505

Structure parameters

• Formula: C12 H7 N O3
• Calculated formula: C12 H7 N O3
• SMILES: O=c1n2c(oc3c2cccc3)ccc1C=O
• Title of publication: Regioselective Syntheses of 2- and 4-Formylpyrido[2,1-b]benzoxazoles
• Authors of publication: Ke-Lai Li; Zong-Bo Du; Can-Cheng Guo; Qing-Yun Chen
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 3286 - 3292
• a: 9.0473 ± 0.0015 Å
• b: 7.9725 ± 0.0013 Å
• c: 13.064 ± 0.002 Å
• α: 90°
• β: 96.046 ± 0.003°
• γ: 90°
• Cell volume: 937 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0688
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.115
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No