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Information card for entry 2238214
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| Coordinates | 2238214.cif |
|---|---|
| Structure factors | 2238214.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl 3-[(6-nitro-4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)sulfanyl]propanoate |
|---|---|
| Formula | C18 H15 N3 O5 S |
| Calculated formula | C18 H15 N3 O5 S |
| Title of publication | Methyl 3-[(6-nitro-4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)sulfanyl]propanoate |
| Authors of publication | Al-Suwaidan, Ibrahim A.; Abdel-Aziz, Alaa A.-M.; El-Azab, Adel S.; Chidan Kumar, C. S.; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1111 |
| a | 4.9146 ± 0.0003 Å |
| b | 26.5065 ± 0.0018 Å |
| c | 14.09 ± 0.0009 Å |
| α | 90° |
| β | 94.645 ± 0.004° |
| γ | 90° |
| Cell volume | 1829.5 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1142 |
| Residual factor for significantly intense reflections | 0.0638 |
| Weighted residual factors for significantly intense reflections | 0.1608 |
| Weighted residual factors for all reflections included in the refinement | 0.191 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181304 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/82. |
2238214.cif 2238214.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238214.cif 2238214.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238214.cif 2238214.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238214.cif 2238214.hkl |
| 87467 | 2013-08-27 | cif/ Adding structures of 2238214 via cif-deposit CGI script. |
2238214.cif |
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Users of the data should acknowledge the original authors of the
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