Information card for entry 7155941

Structure parameters

• Formula: C32 H30 N2 O4
• Calculated formula: C32 H30 N2 O4
• SMILES: c1(ccccc1)N1[C@]2([C@H](c3ccccc3)ON(c3ccccc3)[C@H]2c2ccccc2)C[C@@H](C(=O)OCC)O1.c1(ccccc1)N1[C@@]2([C@@H](c3ccccc3)ON(c3ccccc3)[C@@H]2c2ccccc2)C[C@H](C(=O)OCC)O1
• Title of publication: Stereoselective annulation between an allene, an alkene, and two nitrosoarenes to access bis(isoxazoliodine) derivatives
• Authors of publication: Liu, Rai-Shung; Sharma, Pankaj; Jadhav, Prakash Daulat; Skaria, Manisha
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 9.214 ± 0.0003 Å
• b: 10.224 ± 0.0003 Å
• c: 14.5971 ± 0.0005 Å
• α: 100.117 ± 0.001°
• β: 95.021 ± 0.001°
• γ: 94.031 ± 0.001°
• Cell volume: 1343.37 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No