Information card for entry 7131475

Structure parameters

• Formula: C22 H24 I N3 O5
• Calculated formula: C22 H24 I N3 O5
• SMILES: [I](OC(=O)[C@@H](N1C(=O)c2ccccc2C1=O)C(C)C)[n]1ccc(N2CCOCC2)cc1
• Title of publication: Chiral carbonyl hypoiodites.
• Authors of publication: Mattila, Milla; Rissanen, Kari; Ward, Jas S.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 31
• Pages of publication: 4648 - 4651
• a: 15.4356 ± 0.0003 Å
• b: 7.9667 ± 0.0002 Å
• c: 36.8918 ± 0.0009 Å
• α: 90°
• β: 101.429 ± 0.002°
• γ: 90°
• Cell volume: 4446.66 ± 0.18 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: I 1 2 1
• Hall space group symbol: I 2y
• Residual factor for all reflections: 0.0768
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1884
• Weighted residual factors for all reflections included in the refinement: 0.1958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No