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Information card for entry 4503036
Preview
Coordinates | 4503036.cif |
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Original paper (by DOI) | HTML |
Chemical name | (R)-2-(2-bromophenoxy)propionic acid/(S)-2-(2-methyl)propionic acid |
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Formula | C19 H21 Br O6 |
Calculated formula | C19 H21 Br O6 |
SMILES | OC(=O)[C@@H](Oc1c(cccc1)C)C.Brc1c(O[C@@H](C(=O)O)C)cccc1 |
Title of publication | Structural Studies of Racemates and Quasiracemates: Chloro, Bromo, and Methyl Adducts of 2-Phenoxypropionic Acid |
Authors of publication | Lineberry, Aaron M.; Benjamin, Ellis T.; Davis, Raymond E.; Kassel, W. Scott; Wheeler, Kraig A. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2008 |
Journal volume | 8 |
Journal issue | 2 |
Pages of publication | 612 |
a | 11.1927 ± 0.0002 Å |
b | 11.1966 ± 0.0002 Å |
c | 31.0565 ± 0.0006 Å |
α | 90° |
β | 90.32 ± 0.001° |
γ | 90° |
Cell volume | 3891.95 ± 0.12 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0695 |
Residual factor for significantly intense reflections | 0.0496 |
Weighted residual factors for significantly intense reflections | 0.1315 |
Weighted residual factors for all reflections included in the refinement | 0.142 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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