Information card for entry 1508623

Structure parameters

• Formula: C10 H7 Br Cl N O
• Calculated formula: C10 H7 Br Cl N O
• SMILES: BrCc1cnc(c2ccc(cc2)Cl)o1
• Title of publication: Catalyst-free intramolecular oxidative cyclization of N-allylbenzamides: a new route to 2,5-substituted oxazoles.
• Authors of publication: Zhou, Wei; Xie, Chen; Han, Jianlin; Pan, Yi
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 18
• Pages of publication: 4766 - 4769
• a: 5.7402 ± 0.0011 Å
• b: 7.5688 ± 0.0013 Å
• c: 12.262 ± 0.002 Å
• α: 91.074 ± 0.003°
• β: 99.011 ± 0.002°
• γ: 102.439 ± 0.003°
• Cell volume: 513.05 ± 0.16 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1047
• 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