Information card for entry 4501668

Structure parameters

• Chemical name: (2R)-1-(9H-Carbazol-4-yloxy)-3-[(2-{[2-(methyloxy)phenyl]oxy}ethyl)amino]- 2-propanol, phosphoric acid salt, hemihydrate [ratio 1:1:0.5(H2O)]
• Formula: C24 H30 N2 O8.5 P
• Calculated formula: C24 H30 N2 O8.5 P
• Title of publication: Isomorphism, Disorder, and Hydration in the Crystal Structures of Racemic and Single-Enantiomer Carvedilol Phosphate
• Authors of publication: Vogt, Frederick G.; Copley, Royston C. B.; Mueller, Ronald L.; Spoors, Grant P.; Cacchio, Thomas N.; Carlton, Robert A.; Katrincic, Lee M.; Kennady, James M.; Parsons, Simon; Chetina, Olga V.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 2713
• a: 26.7679 ± 0.0006 Å
• b: 12.2428 ± 0.0003 Å
• c: 16.2786 ± 0.0004 Å
• α: 90°
• β: 108.149 ± 0.0012°
• γ: 90°
• Cell volume: 5069.3 ± 0.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No