Information card for entry 7153859

Structure parameters

• Formula: C16 H15 Cl N2 O2
• Calculated formula: C16 H15 Cl N2 O2
• SMILES: Clc1ccc(cc1)CCc1c([nH]cc1C#N)C(=O)OCC
• Title of publication: Divergent synthesis of 2,3-dihydro-1H-pyrroles, 3-alkyl-1H-pyrroles and 3-alkenyl-1H-pyrroles from 2,4-pentadienenitriles and isocyanides.
• Authors of publication: Xin, Xiaoqing; Liu, Xu; Zhang, Dingyuan; Zhang, Rui; Liang, Yongjiu; Han, Fushe; Dong, Dewen
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 29
• Pages of publication: 5477 - 5483
• a: 13.476 ± 0.005 Å
• b: 6.865 ± 0.003 Å
• c: 17.826 ± 0.007 Å
• α: 90°
• β: 104.273 ± 0.007°
• γ: 90°
• Cell volume: 1598.2 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.1645
• Residual factor for significantly intense reflections: 0.0834
• Weighted residual factors for significantly intense reflections: 0.1934
• Weighted residual factors for all reflections included in the refinement: 0.2409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No