Information card for entry 2241722

Structure parameters

• Chemical name: Ethyl 5-chloro-1<i>H</i>-indole-2-carboxylate
• Formula: C11 H10 Cl N O2
• Calculated formula: C11 H10 Cl N O2
• SMILES: c12ccc(cc1cc(C(=O)OCC)[nH]2)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: 13.7168 ± 0.0006 Å
• b: 4.5783 ± 0.0001 Å
• c: 16.5929 ± 0.0011 Å
• α: 90°
• β: 97.464 ± 0.007°
• γ: 90°
• Cell volume: 1033.2 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes