Information card for entry 7128861

Structure parameters

• Formula: C12 H15 Br Cl F N2 O
• Calculated formula: C12 H15 Br Cl F N2 O
• SMILES: Brc1ccc(CNC(=O)[C@H]2[NH2+]C[C@H](F)C2)cc1.[Cl-]
• Title of publication: Cu(OTf)₂ catalyzed Ugi-type reaction of <i>N</i>,<i>O</i>-acetals with isocyanides for the synthesis of pyrrolidinyl and piperidinyl 2-carboxamides.
• Authors of publication: Mao, Zhuo-Ya; Nie, Xiao-Di; Feng, Yi-Man; Si, Chang-Mei; Wei, Bang-Guo; Lin, Guo-Qiang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 73
• Pages of publication: 9248 - 9251
• a: 6.506 ± 0.0004 Å
• b: 4.7861 ± 0.0003 Å
• c: 21.3358 ± 0.001 Å
• α: 90°
• β: 96.991 ± 0.002°
• γ: 90°
• Cell volume: 659.42 ± 0.07 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0205
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.0487
• Weighted residual factors for all reflections included in the refinement: 0.049
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No