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Information card for entry 2233331
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| Coordinates | 2233331.cif |
|---|---|
| Structure factors | 2233331.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-Hydroxy-4-phenyl-1-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1<i>H</i>- 1,5-benzodiazepin-2-one |
|---|---|
| Formula | C18 H18 N2 O2 |
| Calculated formula | C18 H18 N2 O2 |
| SMILES | C=CCN1c2ccccc2N[C@@H]([C@H](C1=O)O)c1ccccc1.C=CCN1c2ccccc2N[C@H]([C@@H](C1=O)O)c1ccccc1 |
| Title of publication | 3-Hydroxy-4-phenyl-1-(prop-2-en-1-yl)-2,3,4,5-tetrahydro-1<i>H</i>-1,5-benzodiazepin-2-one |
| Authors of publication | Rida, Mohamed; Mamari, Khalil; Essassi, El Mokhtar; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o238 |
| a | 51.6665 ± 0.0008 Å |
| b | 14.5766 ± 0.0002 Å |
| c | 11.9316 ± 0.0002 Å |
| α | 90° |
| β | 90.965 ± 0.002° |
| γ | 90° |
| Cell volume | 8984.7 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0682 |
| Residual factor for significantly intense reflections | 0.0522 |
| Weighted residual factors for significantly intense reflections | 0.1393 |
| Weighted residual factors for all reflections included in the refinement | 0.153 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2233331.cif 2233331.hkl |
| 181255 | 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 2/23/33. |
2233331.cif 2233331.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. |
2233331.cif 2233331.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233331.cif 2233331.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. | 2233331.cif 2233331.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233331.cif 2233331.hkl |
| 32397 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233331 via cif-deposit CGI script. |
2233331.cif |
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Users of the data should acknowledge the original authors of the
structural data.