Information card for entry 4037550

Structure parameters

• Formula: C28 H29 N O5
• Calculated formula: C28 H29 N O5
• SMILES: O1[C@@H]2[C@@]3([C@H]4C[C@@H](N([C@H]4[C@@]3([C@H]1C=C2)C(=O)OCC)c1ccccc1)c1ccccc1)C(=O)OCC
• 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: 7.9305 ± 0.0016 Å
• b: 8.026 ± 0.0016 Å
• c: 10.9367 ± 0.0014 Å
• α: 73.997 ± 0.014°
• β: 75.084 ± 0.014°
• γ: 62.95 ± 0.02°
• Cell volume: 588.8 ± 0.2 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1529
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9614
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No