Information card for entry 2241723

Structure parameters

• Chemical name: Ethyl 5-chloro-3-iodo-1<i>H</i>-indole-2-carboxylate
• Formula: C11 H9 Cl I N O2
• Calculated formula: C11 H9 Cl I N O2
• SMILES: c12ccc(cc1c(c(C(=O)OCC)[nH]2)I)Cl
• Title of publication: Weak interactions in the crystal structures of two indole derivatives
• Authors of publication: Kerr, Jamie R.; Trembleau, Laurent; Storey, John M. D.; Wardell, James L.; Harrison, William T. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 7
• Pages of publication: 964 - 968
• a: 7.7733 ± 0.0005 Å
• b: 7.824 ± 0.0005 Å
• c: 10.4594 ± 0.0007 Å
• α: 86.085 ± 0.008°
• β: 80.575 ± 0.007°
• γ: 71.308 ± 0.006°
• Cell volume: 594.35 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0221
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes