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Information card for entry 1505873
Preview
| Coordinates | 1505873.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | compound 16 |
|---|---|
| Formula | C18 H31 N O3 S2 |
| Calculated formula | C18 H31 N O3 S2 |
| SMILES | c1(ccc(cc1)C)S(N[C@H]([C@@H](C)S(=O)(=O)C(C)(C)C)C(C)(C)C)=O |
| Title of publication | Stereoselective synthesis of beta-substituted beta-amino sulfones and sulfonamides via addition of sulfonyl anions to chiral N-sulfinyl imines. |
| Authors of publication | Velázquez, Francisco; Arasappan, Ashok; Chen, Kevin; Sannigrahi, Mousumi; Venkatraman, Srikanth; McPhail, Andrew T.; Chan, Tze-Ming; Shih, Neng-Yang; Njoroge, F. George |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 4 |
| Pages of publication | 789 - 792 |
| a | 9.435 ± 0.001 Å |
| b | 11.465 ± 0.001 Å |
| c | 19.104 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2066.5 ± 0.4 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 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 | 0.075 |
| Residual factor for significantly intense reflections | 0.064 |
| Weighted residual factors for all reflections | 0.166 |
| Weighted residual factors for significantly intense reflections | 0.162 |
| Goodness-of-fit parameter for all reflections | 1.02 |
| Goodness-of-fit parameter for significantly intense reflections | 1.02 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1505873.cif |
| 288155 | 2023-12-07 | cif/ Corrected the misspelt variants of the '_exptl_absorpt_process_details' data name in entries 1505873, 1544991, 4073643, 4305165, 7010138, 7010142, 7024176, 7114930, 7242338. |
1505873.cif |
| 211332 | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
1505873.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505873.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505873.cif |
| 47810 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505873 via cif-deposit CGI script. |
1505873.cif |
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Users of the data should acknowledge the original authors of the
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