Information card for entry 4033636

Structure parameters

• Formula: C13 H14 Cl N O
• Calculated formula: C13 H14 Cl N O
• SMILES: ClC1=NO[C@H]2[C@@H]([C@H]1c1ccccc1)CCC2.ClC1=NO[C@@H]2[C@H]([C@@H]1c1ccccc1)CCC2
• Title of publication: Nucleophilic Halogenation of Cyclic Nitronates: A General Access to 3-Halo-1,2-Oxazines.
• Authors of publication: Malykhin, Roman S.; Kokuev, Aleksandr O.; Dorokhov, Valentin S.; Nelyubina, Yulia V.; Tartakovsky, Vladimir A.; Tabolin, Andrey A.; Ioffe, Sema L.; Sukhorukov, Alexey Yu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 21
• Pages of publication: 13794 - 13806
• a: 8.912 ± 0.002 Å
• b: 9.739 ± 0.003 Å
• c: 13.835 ± 0.004 Å
• α: 90°
• β: 107.019 ± 0.01°
• γ: 90°
• Cell volume: 1148.2 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0391
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No