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Information card for entry 2240169
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| Coordinates | 2240169.cif |
|---|---|
| Structure factors | 2240169.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-{[1-(2-Methyl-5-nitro-1<i>H</i>-imidazol-1-yl)propan-2-yloxy]carbonyl}benzoic acid |
|---|---|
| Formula | C15 H15 N3 O6 |
| Calculated formula | C15 H15 N3 O6 |
| SMILES | OC(=O)c1ccccc1C(=O)OC(Cn1c(ncc1N(=O)=O)C)C |
| Title of publication | Crystal structure of 2-{[1-(2-methyl-5-nitro-1<i>H</i>-imidazol-1-yl)propan-2-yloxy]carbonyl}benzoic acid |
| Authors of publication | Shahid, Hafiz Abdullah; Jahangir, Sajid; Shah, Syed Adnan Ali; Zaki, Hamizah Mohd; Naz, Humera |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 12 |
| Pages of publication | o1237 - o1238 |
| a | 11.189 ± 0.003 Å |
| b | 6.9489 ± 0.0017 Å |
| c | 19.979 ± 0.005 Å |
| α | 90° |
| β | 98.056 ± 0.01° |
| γ | 90° |
| Cell volume | 1538.1 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0529 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.1119 |
| Weighted residual factors for all reflections included in the refinement | 0.1193 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181901 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/01 |
2240169.cif 2240169.hkl |
| 181321 | 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 2/24/01. |
2240169.cif 2240169.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. |
2240169.cif 2240169.hkl |
| 126287 | 2014-11-06 | cif/ hkl/ Adding structures of 2240169 via cif-deposit CGI script. |
2240169.cif 2240169.hkl |
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Users of the data should acknowledge the original authors of the
structural data.