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Information card for entry 2239040
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| Coordinates | 2239040.cif |
|---|---|
| Structure factors | 2239040.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | (<i>E</i>)-3-[(Dimethylamino)methylidene]-4-phenyl-1<i>H</i>-1,5-benzodiazepin-2(3<i>H</i>)-one |
|---|---|
| Formula | C18 H17 N3 O |
| Calculated formula | C18 H17 N3 O |
| SMILES | O=C1Nc2ccccc2N=C(/C1=C\N(C)C)c1ccccc1 |
| Title of publication | (<i>E</i>)-3-[(Dimethylamino)methylidene]-4-phenyl-1<i>H</i>-1,5-benzodiazepin-2(3<i>H</i>)-one |
| Authors of publication | Loughzail, Mohamed; Baouid, Abdesselam; Fernandes, José A.; Driss, Mohamed; Soumhi, El Hassane |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | o126 |
| a | 11.281 ± 0.002 Å |
| b | 14.005 ± 0.004 Å |
| c | 20.124 ± 0.003 Å |
| α | 90° |
| β | 95.97 ± 0.01° |
| γ | 90° |
| Cell volume | 3162.2 ± 1.2 Å3 |
| Cell temperature | 300 ± 2 K |
| Ambient diffraction temperature | 300 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1227 |
| Residual factor for significantly intense reflections | 0.0515 |
| Weighted residual factors for significantly intense reflections | 0.128 |
| Weighted residual factors for all reflections included in the refinement | 0.1582 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2239040.cif 2239040.hkl |
| 181890 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/90. |
2239040.cif 2239040.hkl |
| 181309 | 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 2/23/90. |
2239040.cif 2239040.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. |
2239040.cif 2239040.hkl |
| 104884 | 2014-03-11 | cif/ hkl/ Adding structures of 2239040 via cif-deposit CGI script. |
2239040.cif 2239040.hkl |
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Users of the data should acknowledge the original authors of the
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