Information card for entry 1507309

Structure parameters

• Common name: 02306a
• Formula: C18 H17 F3 I N O6 S
• Calculated formula: C18 H17 F3 I N O6 S
• SMILES: [I+](c1ccccc1C(=O)N[C@@H](C)C(=O)OC)c1ccccc1.[O-]S(=O)(=O)C(F)(F)F
• Title of publication: Synthesis and structure of amino acid-derived benziodazoles: new hypervalent iodine heterocycles.
• Authors of publication: Zhdankin, Viktor V.; Koposov, Alexey Y.; Su, Liansheng; Boyarskikh, Vyacheslav V.; Netzel, Brian C.; Young, Jr, Victor G
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 9
• Pages of publication: 1583 - 1586
• a: 10.157 ± 0.0016 Å
• b: 16.733 ± 0.003 Å
• c: 13.165 ± 0.002 Å
• α: 90°
• β: 104.326 ± 0.003°
• γ: 90°
• Cell volume: 2167.9 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No