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Information card for entry 2229743
Preview
| Coordinates | 2229743.cif |
|---|---|
| Structure factors | 2229743.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>rac</i>-(3<i>S</i>,4<i>S</i>)-3-Hydroxy-4-phenyl-1-[(<i>S</i>)-(3-phenyl- 4,5-dihydro-1,2-oxazol-5-yl)methyl]-4,5-dihydro-1<i>H</i>-1,5-benzodiazepin- 2(3<i>H</i>)-one |
|---|---|
| Formula | C25 H23 N3 O3 |
| Calculated formula | C25 H23 N3 O3 |
| SMILES | O=C1[C@@H](O)[C@@H](Nc2c(N1C[C@H]1ON=C(C1)c1ccccc1)cccc2)c1ccccc1.O=C1[C@H](O)[C@H](Nc2c(N1C[C@@H]1ON=C(C1)c1ccccc1)cccc2)c1ccccc1 |
| Title of publication | <i>rac</i>-(3<i>S</i>,4<i>S</i>)-3-Hydroxy-4-phenyl-1-[(<i>S</i>)-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-4,5-dihydro-1<i>H</i>-1,5-benzodiazepin-2(3<i>H</i>)-one |
| Authors of publication | Rida, Mohamed; Essassi, El Mokhtar; Massip, Stéphane; Lazar, Saïd; Zouihri, Hafid |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 4 |
| Pages of publication | o945 - o946 |
| a | 8.981 ± 0.002 Å |
| b | 9.044 ± 0.002 Å |
| c | 13.685 ± 0.001 Å |
| α | 95.373 ± 0.01° |
| β | 102.433 ± 0.01° |
| γ | 100.03 ± 0.02° |
| Cell volume | 1058.9 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0545 |
| Residual factor for significantly intense reflections | 0.0503 |
| Weighted residual factors for significantly intense reflections | 0.1527 |
| Weighted residual factors for all reflections included in the refinement | 0.1573 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2229743.cif 2229743.hkl |
| 181218 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/97. |
2229743.cif 2229743.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229743.cif 2229743.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229743.cif 2229743.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. | 2229743.cif 2229743.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229743.cif 2229743.hkl |
| 19531 | 2011-05-17 | hkl/2/ Adding Fobs data for the latest IUCr deposition. |
2229743.cif 2229743.hkl |
| 19214 | 2011-05-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2229743 via cif-deposit CGI script. |
2229743.cif |
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