Information card for entry 1543821

Structure parameters

• Formula: C12 H15 N O3
• Calculated formula: C12 H15 N O3
• SMILES: N(c1ccc(OC)cc1/C=C/C(=O)OC)C
• Title of publication: A Versatile, Traceless C-H Activation-Based Approach for the Synthesis of Heterocycles.
• Authors of publication: Zhou, Shuguang; Wang, Jinhu; Zhang, Feifei; Song, Chao; Zhu, Jin
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 10
• Pages of publication: 2427 - 2430
• a: 14.736 ± 0.003 Å
• b: 5.881 ± 0.0012 Å
• c: 14.065 ± 0.003 Å
• α: 90°
• β: 107.9 ± 0.03°
• γ: 90°
• Cell volume: 1159.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0772
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.146
• Weighted residual factors for all reflections included in the refinement: 0.1649
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No