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Information card for entry 4503896
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4503896.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | S-atenolol |
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Formula | C28 H44 N4 O6 |
Calculated formula | C28 H38 N4 O6 |
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 | 54.43 ± 0.03 Å |
b | 5.712 ± 0.003 Å |
c | 9.676 ± 0.002 Å |
α | 90° |
β | 99.51 ± 0.006° |
γ | 90° |
Cell volume | 2967 ± 2 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 5 |
Hermann-Mauguin space group symbol | C 1 2 1 |
Hall space group symbol | C 2y |
Residual factor for all reflections | 0.099 |
Residual factor for significantly intense reflections | 0.0746 |
Weighted residual factors for significantly intense reflections | 0.1891 |
Weighted residual factors for all reflections included in the refinement | 0.2097 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4503896.html
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Users of the data should acknowledge the original authors of the
structural data.