Information card for entry 4503895

Structure parameters

• Chemical name: RS-atenolol
• Formula: C14 H22 N2 O3
• Calculated formula: C14 H22 N2 O3
• Title of publication: Conformational Isomorphism of Organic Crystals: Racemic and Homochiral Atenolol
• Authors of publication: Esteves de Castro, R. A.; Canotilho, João; Barbosa, Rui M.; Silva, M. Ramos; Beja, A. Matos; Paixão, J. A.; Redinha, J. Simões
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 3
• Pages of publication: 496
• a: 55.83 ± 0.03 Å
• b: 5.559 ± 0.003 Å
• c: 9.734 ± 0.002 Å
• α: 90°
• β: 100.042 ± 0.006°
• γ: 90°
• Cell volume: 2975 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1505
• Residual factor for significantly intense reflections: 0.1296
• Weighted residual factors for significantly intense reflections: 0.3867
• Weighted residual factors for all reflections included in the refinement: 0.4145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.803
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No