Information card for entry 7155940

Structure parameters

• Formula: C36 H32 N2 O3
• Calculated formula: C36 H32 N2 O3
• SMILES: [C@]12(C[C@H](C(c3ccccc3)(c3ccccc3)O)ON2c2ccccc2)CN(c2ccccc2)O[C@@H]1c1ccccc1.[C@@]12(C[C@@H](C(c3ccccc3)(c3ccccc3)O)ON2c2ccccc2)CN(c2ccccc2)O[C@H]1c1ccccc1
• 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: 9.6369 ± 0.001 Å
• b: 12.1697 ± 0.0013 Å
• c: 12.3161 ± 0.0012 Å
• α: 86.914 ± 0.003°
• β: 73.831 ± 0.003°
• γ: 85.494 ± 0.003°
• Cell volume: 1382.2 ± 0.2 ų
• Cell temperature: 99 ± 2 K
• Ambient diffraction temperature: 99 ± 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: 0.0479
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No