Information card for entry 7126694

Structure parameters

• Formula: C12 H12 I N3 O
• Calculated formula: C12 H12 I N3 O
• SMILES: Ic1c(N)nn(c1)C(=O)CCc1ccccc1
• Title of publication: Activity-directed expansion of a series of antibacterial agents.
• Authors of publication: Leggott, Abbie; Clarke, Justin E.; Chow, Shiao; Warriner, Stuart L.; O'Neill, Alex J; Nelson, Adam
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 58
• Pages of publication: 8047 - 8050
• a: 4.1678 ± 0.0004 Å
• b: 10.6544 ± 0.0009 Å
• c: 14.6694 ± 0.0012 Å
• α: 73.012 ± 0.007°
• β: 84.892 ± 0.007°
• γ: 78.774 ± 0.008°
• Cell volume: 610.7 ± 0.1 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No