Information card for entry 2013789

Structure parameters

• Chemical name: 5-Methoxy-3-pentyl-indole-1-carboxylic acid tert-butyl ester
• Formula: C19 H27 N O3
• Calculated formula: C19 H27 N O3
• SMILES: O=C(OC(C)(C)C)n1c2c(cc(OC)cc2)c(CCCCC)c1
• Title of publication: <i>tert</i>-Butyl 5-methoxy-3-pentylindole-1-carboxylate
• Authors of publication: Gallagher, John F.; Coleman, Claire M.; O'Shea, Donal F.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 2
• Pages of publication: o149 - o151
• a: 8.9414 ± 0.0006 Å
• b: 8.9955 ± 0.0006 Å
• c: 11.7433 ± 0.0006 Å
• α: 105.001 ± 0.004°
• β: 93.265 ± 0.006°
• γ: 98.902 ± 0.006°
• Cell volume: 896.69 ± 0.1 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes