Information card for entry 4033316

Structure parameters

• Formula: C18 H18 N O2 P
• Calculated formula: C18 H18 N O2 P
• SMILES: [P@]1(=O)(CC[C@@]2(ON=C([C@H]12)c1ccccc1)C)c1ccccc1
• Title of publication: Hypervalent Iodine Reagent Mediated Oxidative Heterocyclization of Aldoximes with Heterocyclic Alkenes.
• Authors of publication: Yoshimura, Akira; Nguyen, Khiem C.; Rohde, Gregory T.; Postnikov, Pavel S.; Yusubov, Mekhman S.; Zhdankin, Viktor V.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 22
• Pages of publication: 11742 - 11751
• a: 5.5612 ± 0.0001 Å
• b: 14.2627 ± 0.0003 Å
• c: 19.1433 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1518.4 ± 0.11 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No