Information card for entry 4033672

Structure parameters

• Formula: C16 H14 Cl N O
• Calculated formula: C16 H14 Cl N O
• SMILES: Clc1c(C2OC(=NC2)c2ccc(cc2)C)cccc1
• Title of publication: Visible Light-Induced Regioselective Cycloaddition of Benzoyl Azides and Alkenes To Yield Oxazolines.
• Authors of publication: Bellotti, Peter; Brocus, Julien; El Orf, Fatima; Selkti, Mohamed; König, Burkhard; Belmont, Philippe; Brachet, Etienne
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 10
• Pages of publication: 6278 - 6285
• a: 9.1093 ± 0.0011 Å
• b: 16.8358 ± 0.0016 Å
• c: 9.1043 ± 0.0009 Å
• α: 90°
• β: 96.442 ± 0.01°
• γ: 90°
• Cell volume: 1387.4 ± 0.3 ų
• Cell temperature: 293 ± 0.1 K
• Ambient diffraction temperature: 293 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0936
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No