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Information card for entry 2240069
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| Coordinates | 2240069.cif |
|---|---|
| Structure factors | 2240069.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 4-Acetamidobenzoic acid monohydrate |
|---|---|
| Formula | C9 H11 N O4 |
| Calculated formula | C9 H11 N O4 |
| SMILES | c1(ccc(cc1)NC(=O)C)C(=O)O.O |
| Title of publication | Crystal structure of 4-acetamidobenzoic acid monohydrate |
| Authors of publication | Cai, Wen-Juan; Chi, Shao-Ming; Kou, Jun-Feng; Liu, Feng-Yi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | o1154 |
| a | 6.6712 ± 0.0013 Å |
| b | 28.87 ± 0.006 Å |
| c | 4.992 ± 0.001 Å |
| α | 90° |
| β | 100.01 ± 0.03° |
| γ | 90° |
| Cell volume | 946.8 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0513 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.1045 |
| Weighted residual factors for all reflections included in the refinement | 0.1155 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181900 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/00 |
2240069.cif 2240069.hkl |
| 181320 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/00. |
2240069.cif 2240069.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240069.cif 2240069.hkl |
| 125281 | 2014-10-12 | cif/ hkl/ Adding structures of 2240069 via cif-deposit CGI script. |
2240069.cif 2240069.hkl |
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Users of the data should acknowledge the original authors of the
structural data.