Information card for entry 2003664

Structure parameters

• Chemical name: 4-[2-(methylamino)ethyl]-1,2-benzenediol 1-(dihydrogenphospate) hydrochloride
• Formula: C9 H15 Cl N O5 P
• Calculated formula: C9 H15 Cl N O5 P
• Title of publication: Hydrogen-Bonding Stabilization of <i>N</i>-Methyldopamine 4-<i>O</i>-Dihydrogenphosphate in HCl Acidic Solution: Synthesis of Z2055, a New Dopaminergic Prodrug
• Authors of publication: Ianelli, S.; Nardelli, M.; Doggi, F.; Norcini, G.; Santangelo, F.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 7
• Pages of publication: 1338 - 1341
• a: 26.6 ± 0.01 Å
• b: 12.219 ± 0.002 Å
• c: 7.822 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2542.3 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1368
• Residual factor for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections: 0.2299
• Weighted residual factors for significantly intense reflections: 0.2085
• Goodness-of-fit parameter for all reflections: 1.27
• Goodness-of-fit parameter for significantly intense reflections: 1.325
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No