Information card for entry 1548646

Structure parameters

• Formula: C17 H10 N2 O3
• Calculated formula: C17 H10 N2 O3
• SMILES: n1c2c(oc1/C(=C/c1ccc3OCOc3c1)C#N)cccc2
• Title of publication: Crystal Structure and Stereochemistry Study of 2-Substituted Benzoxazole Derivatives
• Authors of publication: Mabied, Ahmed F.; Shalaby, Elsayed M.; Zayed, Hamdia A.; El-Kholy, Esmat; Farag, Ibrahim S. A.; Ahmed, Naima A.
• Journal of publication: ISRN Organic Chemistry
• Year of publication: 2014
• Journal volume: 2014
• Pages of publication: 1 - 7
• a: 7.4919 ± 0.0005 Å
• b: 13.0828 ± 0.0009 Å
• c: 14.1914 ± 0.0014 Å
• α: 94.355 ± 0.003°
• β: 101.18 ± 0.003°
• γ: 102.504 ± 0.006°
• Cell volume: 1322.07 ± 0.19 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.2095
• Residual factor for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections: 0.2491
• Weighted residual factors for significantly intense reflections: 0.1817
• Weighted residual factors for all reflections included in the refinement: 0.1547
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9715
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No