Information card for entry 4519224

Structure parameters

• Formula: C9 H10 N2 O3
• Calculated formula: C9 H10 N2 O3
• Title of publication: Decarboxylative Ritter-Type Amination by Cooperative Iodine (I/III)─Boron Lewis Acid Catalysis
• Authors of publication: Narobe, Rok; Murugesan, Kathiravan; Schmid, Simon; König, Burkhard
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 809 - 817
• a: 11.6885 ± 0.0002 Å
• b: 9.5916 ± 0.0002 Å
• c: 8.4382 ± 0.0002 Å
• α: 90°
• β: 100.162 ± 0.002°
• γ: 90°
• Cell volume: 931.18 ± 0.03 ų
• Cell temperature: 123.01 ± 0.1 K
• Ambient diffraction temperature: 123.01 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0333
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0845
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No