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Information card for entry 1543347
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| Coordinates | 1543347.cif |
|---|---|
| Structure factors | 1543347.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>D</i>-(-)-2-Azaniumyl-2-(4-hydroxyphenyl)acetate |
|---|---|
| Formula | C8 H9 N O3 |
| Calculated formula | C8 H9 N O3 |
| SMILES | c1cc(ccc1[C@H](C(=O)[O-])[NH3+])O |
| Title of publication | <small>D</small>-({-})-2-Azaniumyl-2-(4-hydroxyphenyl)acetate: an orthorhombic polymorph |
| Authors of publication | Zhang, Xiaohui; Yu, Yuzhen; Li, Zhanjun; Li, Wen |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 5 |
| Pages of publication | x160768 |
| a | 5.83624 ± 0.00017 Å |
| b | 8.4245 ± 0.0003 Å |
| c | 17.0381 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 837.72 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0356 |
| Residual factor for significantly intense reflections | 0.0333 |
| Weighted residual factors for significantly intense reflections | 0.0941 |
| Weighted residual factors for all reflections included in the refinement | 0.096 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 183063 (current) | 2016-05-21 | cif/ hkl/ Adding structures of 1543347 via cif-deposit CGI script. |
1543347.cif 1543347.hkl |
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Users of the data should acknowledge the original authors of the
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