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Information card for entry 4503032
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4503032.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (rac)-2-(2-bromophenoxy)propionic acid |
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Formula | C9 H9 Br O3 |
Calculated formula | C9 H9 Br O3 |
SMILES | Brc1c(OC(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 | 7.4613 ± 0.0002 Å |
b | 7.747 ± 0.0003 Å |
c | 16.341 ± 0.0006 Å |
α | 90° |
β | 93.693 ± 0.001° |
γ | 90° |
Cell volume | 942.59 ± 0.06 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0214 |
Residual factor for significantly intense reflections | 0.0213 |
Weighted residual factors for significantly intense reflections | 0.0542 |
Weighted residual factors for all reflections included in the refinement | 0.0543 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.165 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4503032.html
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