Information card for entry 1507310

Structure parameters

• Common name: 03028A
• Formula: C17 H16 I N O3
• Calculated formula: C17 H16 I N O3
• SMILES: [I]1(N(C(=O)c2c1cccc2)[C@@H](C)C(=O)OC)c1ccccc1
• 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: 9.0611 ± 0.0008 Å
• b: 9.0611 ± 0.0008 Å
• c: 20.066 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1647.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0841
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No