Information card for entry 2237344

Structure parameters

• Common name: N-Boc-5-bromo-3-(thiophene-2-carbonyl)-1H-indole-2-ethylcarboxylate
• Chemical name: 1-<i>tert</i>-Butyl 2-ethyl 5-bromo-3-(thiophen-2-ylcarbonyl)-1<i>H</i>-indole-1,2-dicarboxylate
• Formula: C21 H20 Br N O5 S
• Calculated formula: C20.9999 H20 Br N O5 S
• SMILES: CCOC(=O)c1n(C(=O)OC(C)(C)C)c2c(c1C(=O)c1cccs1)cc(cc2)Br
• Title of publication: 1-<i>tert</i>-Butyl 2-ethyl 5-bromo-3-(thiophen-2-ylcarbonyl)-1<i>H</i>-indole-1,2-dicarboxylate
• Authors of publication: Hassam, Mohammad; Smith, Vincent J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: o237
• a: 16.22 ± 0.003 Å
• b: 15.361 ± 0.003 Å
• c: 18.224 ± 0.004 Å
• α: 90°
• β: 113.792 ± 0.002°
• γ: 90°
• Cell volume: 4154.7 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes