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Information card for entry 7113822
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| Coordinates | 7113822.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1-(N-Boc-aminoethyl)-4R-O-mesyl-5-one-proline methyl ester |
|---|---|
| Formula | C14 H24 N2 O8 S |
| Calculated formula | C14 H24 N2 O8 S |
| SMILES | S(=O)(=O)(O[C@H]1C(=O)N([C@H](C(=O)OC)C1)CCNC(=O)OC(C)(C)C)C |
| Title of publication | Expanding the repertoire of pyrrolidyl PNA analogues for DNA/RNA hybridization selectivity: aminoethylpyrrolidinone PNA (aepone-PNA) |
| Authors of publication | Sharma, Nagendra K.; Ganesh, Krishna N. |
| Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
| Year of publication | 2003 |
| Journal issue | 19 |
| Pages of publication | 2484 - 2485 |
| a | 12.739 ± 0.005 Å |
| b | 9.294 ± 0.004 Å |
| c | 15.994 ± 0.006 Å |
| α | 90° |
| β | 103.419 ± 0.008° |
| γ | 90° |
| Cell volume | 1841.9 ± 1.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0816 |
| Residual factor for significantly intense reflections | 0.0652 |
| Weighted residual factors for significantly intense reflections | 0.1213 |
| Weighted residual factors for all reflections included in the refinement | 0.1283 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 7104819 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 210655 (current) | 2018-09-09 | cif/7/ Updating bibliography in entries 7104819, 7113822. Marking entry 7113822 as a duplicate of entry 7104819. |
7113822.cif |
| 180252 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/38. |
7113822.cif |
| 171772 | 2015-12-31 | cif/ (antanas@kurmis) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries. |
7113822.cif |
| 115294 | 2014-06-02 | cif/ Adding structures of 7113822 via cif-deposit CGI script. |
7113822.cif |
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