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Information card for entry 1505885
Preview
| Coordinates | 1505885.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | 05114 |
|---|---|
| Chemical name | (2R,5R,1'R)-2-tert-Butyl-5-(2',2'-dimethyl-1-(2S-carboxy-1-pyrrolidinyl) propyl-1-aza-3-oxabicyclo[3.3.0]octan-4-one (16) |
| Formula | C20 H34 N2 O4 |
| Calculated formula | C20 H34 N2 O4 |
| SMILES | OC(=O)[C@H]1N(CCC1)[C@H](C(C)(C)C)[C@@]12N([C@H](OC1=O)C(C)(C)C)CCC2 |
| Title of publication | Concerted synthesis of a spirobicyclic type-VI beta-turn mimic of Pro-Pro-Pro-NH2. |
| Authors of publication | Vartak, Ashish P.; Johnson, Rodney L. |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 5 |
| Pages of publication | 983 - 986 |
| a | 6.7041 ± 0.0011 Å |
| b | 12.864 ± 0.002 Å |
| c | 23.295 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2009 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0482 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.0849 |
| Weighted residual factors for all reflections included in the refinement | 0.0907 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| 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. |
1505885.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. |
1505885.cif |
| 171452 | 2015-12-11 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 1. |
1505885.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505885.cif |
| 47822 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505885 via cif-deposit CGI script. |
1505885.cif |
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