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Information card for entry 2233318
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| Coordinates | 2233318.cif |
|---|---|
| Structure factors | 2233318.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | <i>N</i>-[3-(4-Fluorobenzyl)-2,4-dioxo-1,3-diazaspiro[4.5]dec-8-yl]- 2-methylbenzenesulfonamide |
|---|---|
| Formula | C22 H24 F N3 O4 S |
| Calculated formula | C22 H24 F N3 O4 S |
| SMILES | S(=O)(=O)(NC1CCC2(NC(=O)N(Cc3ccc(F)cc3)C2=O)CC1)c1c(cccc1)C |
| Title of publication | <i>N</i>-[3-(4-Fluorobenzyl)-2,4-dioxo-1,3-diazaspiro[4.5]dec-8-yl]-2-methylbenzenesulfonamide |
| Authors of publication | Jeyaseelan, S.; Vinduvahini, M.; Madaiah, M.; Bhattacharya, Suman; Revanasiddappa, H. D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o105 - o106 |
| a | 5.8314 ± 0.0003 Å |
| b | 26.3603 ± 0.0011 Å |
| c | 13.8558 ± 0.0007 Å |
| α | 90° |
| β | 98.623 ± 0.005° |
| γ | 90° |
| Cell volume | 2105.8 ± 0.18 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0546 |
| Residual factor for significantly intense reflections | 0.0431 |
| Weighted residual factors for significantly intense reflections | 0.1101 |
| Weighted residual factors for all reflections included in the refinement | 0.1142 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| 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. |
2233318.cif 2233318.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. |
2233318.cif 2233318.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. |
2233318.cif 2233318.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233318.cif 2233318.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. | 2233318.cif 2233318.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233318.cif 2233318.hkl |
| 32384 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233318 via cif-deposit CGI script. |
2233318.cif |
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Users of the data should acknowledge the original authors of the
structural data.