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Information card for entry 4503779
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Coordinates | 4503779.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (rac)-2-(3-bromophenoxy)propionic acid |
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Formula | C9 H9 Br O3 |
Calculated formula | C9 H9 Br O3 |
SMILES | Brc1cc(OC(C(=O)O)C)ccc1 |
Title of publication | Structural Studies of Enantiomers, Racemates, and Quasiracemates. 2-(3-Bromophenoxy)propionic Acid and 2-(3-Methoxyphenoxy)propionic Acid |
Authors of publication | Breen, Meghan E.; Tameze, Shella L.; Dougherty, William G.; Kassel, W. Scott; Wheeler, Kraig A. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2008 |
Journal volume | 8 |
Journal issue | 10 |
Pages of publication | 3863 |
a | 32.252 ± 0.003 Å |
b | 4.9983 ± 0.0004 Å |
c | 11.4878 ± 0.0009 Å |
α | 90° |
β | 90.346 ± 0.003° |
γ | 90° |
Cell volume | 1851.9 ± 0.3 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 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 | 0.024 |
Residual factor for significantly intense reflections | 0.0239 |
Weighted residual factors for significantly intense reflections | 0.0639 |
Weighted residual factors for all reflections included in the refinement | 0.064 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.238 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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