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Information card for entry 2232955
Preview
| Coordinates | 2232955.cif |
|---|---|
| Structure factors | 2232955.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (2<i>R</i>,3<i>R</i>)-1-(4-Chlorophenyl)-2-[(<i>S</i>)-2-nitro-1-phenylethyl]- 3-phenylpentan-1-one |
|---|---|
| Formula | C25 H24 Cl N O3 |
| Calculated formula | C25 H24 Cl N O3 |
| SMILES | Clc1ccc(cc1)C(=O)[C@H]([C@H](c1ccccc1)CC)[C@@H](c1ccccc1)CN(=O)=O |
| Title of publication | (2<i>R</i>,3<i>R</i>)-1-(4-Chlorophenyl)-2-[(<i>S</i>)-2-nitro-1-phenylethyl]-3-phenylpentan-1-one |
| Authors of publication | Duo, De-Long; Ni, Cheng-Yan; Wen, Qing-Song |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3495 |
| a | 8.47 ± 0.0001 Å |
| b | 13.1515 ± 0.0002 Å |
| c | 20.706 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2306.51 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0358 |
| Residual factor for significantly intense reflections | 0.0349 |
| Weighted residual factors for significantly intense reflections | 0.0982 |
| Weighted residual factors for all reflections included in the refinement | 0.0993 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
2232955.cif 2232955.hkl |
| 181251 | 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 2/23/29. |
2232955.cif 2232955.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. |
2232955.cif 2232955.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232955.cif 2232955.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. | 2232955.cif 2232955.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232955.cif 2232955.hkl |
| 31846 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232955 via cif-deposit CGI script. |
2232955.cif |
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Users of the data should acknowledge the original authors of the
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