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Information card for entry 2229007
Preview
| Coordinates | 2229007.cif |
|---|---|
| Structure factors | 2229007.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (1<i>S</i>,4<i>S</i>)-2-(2,4-Difluorophenyl)-5-[(4-methylphenyl)sulfonyl]- 2,5-diazabicyclo[2.2.1]heptane |
|---|---|
| Formula | C18 H18 F2 N2 O2 S |
| Calculated formula | C18 H18 F2 N2 O2 S |
| SMILES | Fc1c(N2[C@@H]3CN(S(=O)(=O)c4ccc(cc4)C)[C@H](C2)C3)ccc(F)c1 |
| Title of publication | (1<i>S</i>,4<i>S</i>)-2-(2,4-Difluorophenyl)-5-[(4-methylphenyl)sulfonyl]-2,5-diazabicyclo[2.2.1]heptane |
| Authors of publication | Wu, Chunli; Zhang, Jingyu; Li, Pan; Zhang, Junxia; Wu, Jizhou |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o272 |
| a | 9.9615 ± 0.0011 Å |
| b | 7.6586 ± 0.0008 Å |
| c | 11.3461 ± 0.0014 Å |
| α | 90° |
| β | 98.979 ± 0.001° |
| γ | 90° |
| Cell volume | 855 ± 0.17 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0713 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.0897 |
| Weighted residual factors for all reflections included in the refinement | 0.103 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2229007.cif 2229007.hkl |
| 181211 | 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 2/22/90. |
2229007.cif 2229007.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. |
2229007.cif 2229007.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229007.cif 2229007.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. | 2229007.cif 2229007.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229007.cif 2229007.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2229007.cif 2229007.hkl |
| 12025 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2229007 via cif-deposit CGI script. |
2229007.cif |
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Users of the data should acknowledge the original authors of the
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