Information card for entry 7153860

Structure parameters

• Formula: C17 H16 N2 O3
• Calculated formula: C17 H16 N2 O3
• SMILES: C(=C\c1cc(OC)ccc1)/c1c([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: 8.8199 ± 0.0008 Å
• b: 12.7684 ± 0.0012 Å
• c: 13.8563 ± 0.0013 Å
• α: 90°
• β: 91.733 ± 0.002°
• γ: 90°
• Cell volume: 1559.7 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0833
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No