Information card for entry 4037551

Structure parameters

• Formula: C22 H21 N O4
• Calculated formula: C22 H21 N O4
• SMILES: O(C(=O)C1=C([C@@H]2C[C@H](N([C@H]12)c1ccccc1)c1ccccc1)C(=O)OC)C.O(C(=O)C1=C([C@H]2C[C@@H](N([C@@H]12)c1ccccc1)c1ccccc1)C(=O)OC)C
• Title of publication: Temperature-Controlled Divergent Hydroamination Cyclization [2+2]-Cycloaddition Cascade Reactions of Homopropargylic Amines with 2-Butynedioates: Direct Access To Pyrrolo- b-cyclobutene and Dihydro-1 H-azepines.
• Authors of publication: Li, Xinhong; Wang, Songmeng; Li, Shengli; Li, Kangming; Mo, Xin; Liu, Lingyan; Chang, Weixing; Li, Jing
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 3
• Pages of publication: 1288 - 1298
• a: 8.9323 ± 0.0018 Å
• b: 5.448 ± 0.0011 Å
• c: 38.734 ± 0.008 Å
• α: 90°
• β: 94.87 ± 0.03°
• γ: 90°
• Cell volume: 1878.1 ± 0.7 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.108
• Residual factor for significantly intense reflections: 0.0854
• Weighted residual factors for significantly intense reflections: 0.2358
• Weighted residual factors for all reflections included in the refinement: 0.2588
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No