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Information card for entry 1507368
Preview
| Coordinates | 1507368.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H25 N O5 |
|---|---|
| Calculated formula | C19 H25 N O5 |
| SMILES | [C@H]1(C[C@H]2[C@H](CC[C@@H]2[C@](CC1)(C)O)C)OC(=O)c1ccc(cc1)N(=O)=O.[C@@H]1(C[C@@H]2[C@@H](CC[C@H]2[C@@](CC1)(C)O)C)OC(=O)c1ccc(cc1)N(=O)=O |
| Title of publication | Synthesis of the reported structure of pogostol and a total aynthesis of (+/-)-kessane without the use of protecting groups. |
| Authors of publication | Booker-Milburn, Kevin I; Jenkins, Helen; Charmant, Jonathan P. H.; Mohr, Peter |
| Journal of publication | Organic letters |
| Year of publication | 2003 |
| Journal volume | 5 |
| Journal issue | 18 |
| Pages of publication | 3309 - 3312 |
| a | 12.774 ± 0.007 Å |
| b | 10.955 ± 0.004 Å |
| c | 25.097 ± 0.009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3512 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.073 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.092 |
| Weighted residual factors for all reflections included in the refinement | 0.1008 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1507368.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. |
1507368.cif |
| 131991 | 2015-02-18 | cif/1/ (antanas@koala.ibt.lt) Removing extra trailing '�%' repetitions from 38 CIFs in 1/50/. |
1507368.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507368.cif |
| 53862 | 2012-04-20 | cif/ Adding structures of 1507368 via cif-deposit CGI script. |
1507368.cif |
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