Information card for entry 2224620

Structure parameters

• Chemical name: 1-(5-Carboxypentyl)-2,3,3-trimethyl-3<i>H</i>-indol-1-ium bromide monohydrate
• Formula: C17 H26 Br N O3
• Calculated formula: C17 H26 Br N O3
• SMILES: [Br-].O=C(O)CCCCC[N+]1=C(C)C(C)(C)c2ccccc12.O
• Title of publication: 1-(5-Carboxypentyl)-2,3,3-trimethyl-3<i>H</i>-indol-1-ium bromide monohydrate
• Authors of publication: Winstead, Angela; Hart, Krystal; Hijji, Yousef M.; Jasinski, Jerry P.; Butcher, Ray J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o171 - o172
• a: 14.4528 ± 0.0003 Å
• b: 15.3367 ± 0.0002 Å
• c: 8.081 ± 0.0002 Å
• α: 90°
• β: 99.437 ± 0.002°
• γ: 90°
• Cell volume: 1766.98 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes