Information card for entry 2210381

Structure parameters

• Chemical name: Methyl 5-fluoro-1H-indole-2-carboxylate
• Formula: C10 H8 F N O2
• Calculated formula: C10 H8 F N O2
• SMILES: c12ccc(cc1cc(C(=O)OC)[nH]2)F
• Title of publication: Methyl 5-fluoro-1<i>H</i>-indole-2-carboxylate
• Authors of publication: Harrison, William T. A.; Yathirajan, H. S.; Ashalatha, B. V.; Vijaya Raj, K. K.; Narayana, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o4050 - o4051
• a: 12.442 ± 0.0007 Å
• b: 3.8185 ± 0.0001 Å
• c: 18.269 ± 0.001 Å
• α: 90°
• β: 100.125 ± 0.002°
• γ: 90°
• Cell volume: 854.44 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0795
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes