Information card for entry 2312301

Structure parameters

• Common name: Dopamine benzoate
• Chemical name: 2-(3,4-Dihydroxyphenyl)ethan-1-aminium benzoate
• Formula: C15 H17 N O4
• Calculated formula: C15 H17 N O4
• Title of publication: A structural comparison of salt forms of dopamine with the structures of other phenylethylamines.
• Authors of publication: Kennedy, Alan R.; Cruickshank, Laura; Maher, Pamela; McKinnon, Zoe
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 10
• a: 11.7637 ± 0.0006 Å
• b: 11.746 ± 0.0005 Å
• c: 10.3316 ± 0.0005 Å
• α: 90°
• β: 111.384 ± 0.006°
• γ: 90°
• Cell volume: 1329.31 ± 0.12 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.0766
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1534
• Weighted residual factors for all reflections included in the refinement: 0.1705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes