Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2018188
Preview
| Coordinates | 2018188.cif |
|---|---|
| Structure factors | 2018188.hkl |
| Original IUCr paper | HTML |
| Chemical name | dibenzyl 2-benzyl-2-hydroxy-3-(4-methylphenylsulfonamido)succinate |
|---|---|
| Formula | C32 H31 N O7 S |
| Calculated formula | C32 H31 N O7 S |
| SMILES | S(=O)(=O)(N[C@H](C(=O)OCc1ccccc1)[C@](O)(C(=O)OCc1ccccc1)Cc1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N[C@@H](C(=O)OCc1ccccc1)[C@@](O)(C(=O)OCc1ccccc1)Cc1ccccc1)c1ccc(cc1)C |
| Title of publication | Concomitant polymorphism in the stereoselective synthesis of a β-benzyl-β-hydroxyaspartate analogue |
| Authors of publication | Mekki, Sofiane; Rolland, Valérie; Bellahouel, Salima; van der Lee, Arie; Rolland, Marc |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o301 - o305 |
| a | 10.8577 ± 0.0004 Å |
| b | 11.1342 ± 0.0006 Å |
| c | 12.3719 ± 0.0006 Å |
| α | 87.928 ± 0.004° |
| β | 73.958 ± 0.004° |
| γ | 81.354 ± 0.004° |
| Cell volume | 1421.06 ± 0.12 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0587 |
| Residual factor for significantly intense reflections | 0.0495 |
| Weighted residual factors for significantly intense reflections | 0.1391 |
| Weighted residual factors for all reflections included in the refinement | 0.1646 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.18 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180850 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/81. |
2018188.cif 2018188.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018188.cif 2018188.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018188.cif 2018188.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. | 2018188.cif 2018188.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2018188.cif 2018188.hkl |
| 27015 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2018188, 2018189 via cif-deposit CGI script. |
2018188.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.