Information card for entry 1548645

Structure parameters

• Formula: C15 H9 Cl N4 O
• Calculated formula: C15 H9 Cl N4 O
• SMILES: o1c2c(nc1C(=N\Nc1ccc(Cl)cc1)/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: 7.505 ± 0.0007 Å
• b: 7.4836 ± 0.001 Å
• c: 13.4301 ± 0.0017 Å
• α: 106.488 ± 0.006°
• β: 90.485 ± 0.007°
• γ: 102.759 ± 0.008°
• Cell volume: 703.37 ± 0.15 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.1498
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections: 0.1238
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1267
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No