Information card for entry 4037632

Structure parameters

• Formula: C18 H19 N O4
• Calculated formula: C18 H19 N O4
• SMILES: O=C1N(c2c([C@]31O[C@H]1[C@](C3)(C)COC(=O)C1)cccc2)CC=C
• Title of publication: Titanocene(III)-Mediated 5-exo-trig Radical Cyclization: En Route to Spirooxindole-Based Tetrahydrofuran and Bicyclic Lactone.
• Authors of publication: Nallasivam, Jothi Lakshmi; Chakraborty, Tushar Kanti
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 24
• Pages of publication: 16124 - 16138
• a: 5.757 ± 0.004 Å
• b: 12.135 ± 0.008 Å
• c: 11.539 ± 0.007 Å
• α: 90°
• β: 102.075 ± 0.007°
• γ: 90°
• Cell volume: 788.3 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No