Information card for entry 4033361

Structure parameters

• Formula: C16 H17 F3 I N O3
• Calculated formula: C16 H17 F3 I N O3
• SMILES: Ic1c(OC)cc(OC)c([C@@]23N(CC[C@H]3CC2)C(=O)C(F)(F)F)c1.Ic1c(OC)cc(OC)c([C@]23N(CC[C@@H]3CC2)C(=O)C(F)(F)F)c1
• Title of publication: Photochemical Synthesis of 2-Azabicyclo[3.2.0]heptanes: Advanced Building Blocks for Drug Discovery. Synthesis of 2,3-Ethanoproline.
• Authors of publication: Druzhenko, Tetiana; Skalenko, Yevhen; Samoilenko, Maryna; Denisenko, Aleksandr; Zozulya, Sergey; Borysko, Petro O.; Sokolenko, Maria I.; Tarasov, Alexandr; Mykhailiuk, Pavel K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 3
• Pages of publication: 1394 - 1401
• a: 9.8527 ± 0.0003 Å
• b: 13.2507 ± 0.0004 Å
• c: 13.5893 ± 0.0005 Å
• α: 90°
• β: 106.832 ± 0.004°
• γ: 90°
• Cell volume: 1698.14 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.068
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.1559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No