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Information card for entry 2235461
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| Coordinates | 2235461.cif |
|---|---|
| Structure factors | 2235461.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-Methyl-3-(2-methylphenyl)-4-oxo-3,4-dihydroquinazolin-8-yl 4-chlorobenzoate |
|---|---|
| Formula | C23 H17 Cl N2 O3 |
| Calculated formula | C23 H17 Cl N2 O3 |
| SMILES | Clc1ccc(cc1)C(=O)Oc1cccc2c1nc(C)n(c2=O)c1ccccc1C |
| Title of publication | 2-Methyl-3-(2-methylphenyl)-4-oxo-3,4-dihydroquinazolin-8-yl 4-chlorobenzoate |
| Authors of publication | El-Azab, Adel S.; Abdel-Aziz, Alaa A.-M.; Alanazi, Amer M.; Ng, Seik Weng; Tiekink, Edward R. T. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | o2052 - o2053 |
| a | 18.6703 ± 0.0005 Å |
| b | 7.6203 ± 0.0002 Å |
| c | 13.3756 ± 0.0003 Å |
| α | 90° |
| β | 98.006 ± 0.003° |
| γ | 90° |
| Cell volume | 1884.44 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0437 |
| 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 | 0.1077 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181276 (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 2/23/54. |
2235461.cif 2235461.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. |
2235461.cif 2235461.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235461.cif 2235461.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2235461.cif 2235461.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235461.cif 2235461.hkl |
| 63930 | 2012-08-10 | cif/ Adding structures of 2235461 via cif-deposit CGI script. |
2235461.cif |
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Users of the data should acknowledge the original authors of the
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