Information card for entry 7116915

Structure parameters

• Formula: C12 H14 Br N O
• Calculated formula: C12 H14 Br N O
• SMILES: Brc1cc2[C@@H]3OCC[C@@H]3CN(c2cc1)C.Brc1cc2[C@H]3OCC[C@H]3CN(c2cc1)C
• Title of publication: Cu-catalyzed oxidative Povarov reactions between N-alkyl N-methylanilines and saturated oxa- and thiacycles
• Authors of publication: Rahul Kisan Kawade; Deepak B. Huple; Rong-Jing Lin; Rai-Shung Liu
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 6625
• a: 8.8904 ± 0.0006 Å
• b: 13.0832 ± 0.0009 Å
• c: 19.2524 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2239.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0518
• Weighted residual factors for all reflections included in the refinement: 0.0581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No