Information card for entry 7130434

Structure parameters

• Formula: C12 H12 Br Cl2 N O
• Calculated formula: C12 H12 Br Cl2 N O
• SMILES: Brc1cccc2N(C)C(=O)C(c12)(C)CC(Cl)Cl
• Title of publication: Electrochemical collective synthesis of labeled pyrroloindoline alkaloids with Freon-type methanes as functional C1 synthons
• Authors of publication: Chen, Chao; Liu, Ru-Xin; Xiong, Feng; Li, Zi-Hao; Kang, Jun-Chen; Ding, Tong-Mei; Zhang, Shu-Yu
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 8.4386 ± 0.0017 Å
• b: 11.633 ± 0.002 Å
• c: 15.457 ± 0.002 Å
• α: 107.939 ± 0.009°
• β: 94.991 ± 0.008°
• γ: 110.518 ± 0.014°
• Cell volume: 1319.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No