Information card for entry 1503922

Structure parameters

• Formula: C10 H7 Cl N2
• Calculated formula: C10 H7 Cl N2
• SMILES: Clc1ccc(cc1)C1(N=C1C)C#N
• Title of publication: Simple conversion of enamines to 2H-azirines and their rearrangements under thermal conditions.
• Authors of publication: Li, Xiaoxun; Du, Yunfei; Liang, Zhidan; Li, Xiangke; Pan, Yan; Zhao, Kang
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 2643 - 2646
• a: 9.958 ± 0.002 Å
• b: 14.194 ± 0.003 Å
• c: 6.82 ± 0.0014 Å
• α: 90°
• β: 109.25 ± 0.03°
• γ: 90°
• Cell volume: 910.1 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 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: 0.0368
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No