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Information card for entry 1506976
Preview
| Coordinates | 1506976.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C31 H42 Cl N O6 |
|---|---|
| Calculated formula | C31 H42 Cl N O6 |
| SMILES | [Cl-].O=C(OC(C)(C)C)C1(C[C@@H]([C@@H]([NH2+][C@@H](C)c2ccccc2)C1)C(=O)OCc1ccccc1)C(=O)OC(C)(C)C |
| Title of publication | Synthesis of 4,4-disubstituted 2-aminocyclopentanecarboxylic acid derivatives and their incorporation into 12-helical beta-peptides. |
| Authors of publication | Peelen, Timothy J.; Chi, Yonggui; English, Emily Payne; Gellman, Samuel H. |
| Journal of publication | Organic letters |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 24 |
| Pages of publication | 4411 - 4414 |
| a | 7.3611 ± 0.0006 Å |
| b | 36.908 ± 0.003 Å |
| c | 11.4393 ± 0.0009 Å |
| α | 90° |
| β | 90.954 ± 0.001° |
| γ | 90° |
| Cell volume | 3107.4 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0519 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.1159 |
| Weighted residual factors for all reflections included in the refinement | 0.1176 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.126 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506976.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. |
1506976.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
1506976.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506976.cif |
| 51583 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1506974, 1506975, 1506976 via cif-deposit CGI script. |
1506976.cif |
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Users of the data should acknowledge the original authors of the
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