Information card for entry 7247866

Structure parameters

• Formula: C9 H16 I N O4
• Calculated formula: C9 H16 I N O4
• SMILES: IC[C@H](NC(=O)OC(C)(C)C)C(=O)OC
• Title of publication: Analysis of short contacts in crystals of halogenated amino acids: atom–atom interactions vs. energy frameworks
• Authors of publication: De Beer, Francois J.; Jacobs, Frederick J. F.; Ntsila, Akho; Kama, Dumisani V.; Azov, Vladimir A.
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 5
• Pages of publication: 604 - 619
• a: 5.1261 ± 0.0009 Å
• b: 8.728 ± 0.0014 Å
• c: 29.053 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1299.8 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0435
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No