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Information card for entry 2240070
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| Coordinates | 2240070.cif |
|---|---|
| Structure factors | 2240070.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-[(2-Acetylphenoxy)carbonyl]benzoic acid |
|---|---|
| Formula | C16 H12 O5 |
| Calculated formula | C16 H12 O5 |
| SMILES | OC(=O)c1cccc(c1)C(=O)Oc1ccccc1C(=O)C |
| Title of publication | Crystal structure of 3-[(2-acetylphenoxy)carbonyl]benzoic acid |
| Authors of publication | Shoaib, Mohammad; Shah, Ismail; Shah, Syed Wadood Ali; Tahir, Muhammad Nawaz; Ullah, Shafi; Ayaz, Muhammad |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 11 |
| Pages of publication | o1153 |
| a | 13.5081 ± 0.001 Å |
| b | 7.4743 ± 0.0006 Å |
| c | 13.9421 ± 0.0011 Å |
| α | 90° |
| β | 106.671 ± 0.003° |
| γ | 90° |
| Cell volume | 1348.48 ± 0.18 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0578 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.1024 |
| Weighted residual factors for all reflections included in the refinement | 0.1151 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| 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 |
2240070.cif 2240070.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. |
2240070.cif 2240070.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. |
2240070.cif 2240070.hkl |
| 125282 | 2014-10-12 | cif/ hkl/ Adding structures of 2240070 via cif-deposit CGI script. |
2240070.cif 2240070.hkl |
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Users of the data should acknowledge the original authors of the
structural data.