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Information card for entry 1505027
Preview
| Coordinates | 1505027.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 4-[(2-tert-butoxymethyl-3-hydroxy-6-isopropoxy-3,6-dihydro-2H- pyran-4-yl)hydroxy-methyl]-benzonitrile |
|---|---|
| Formula | C22 H29 N O6 |
| Calculated formula | C22 H29 N O6 |
| SMILES | O(C[C@H]1O[C@H](OC(C)C)C=C([C@H](O)c2ccc(cc2)C#N)[C@@H]1O)C(=O)C(C)(C)C |
| Title of publication | C-3 alkyl/arylalkyl-2,3-dideoxy hex-2-enopyranosides as antitubercular agents: synthesis, biological evaluation, and QSAR study. |
| Authors of publication | Saquib, Mohammad; Gupta, Manish K.; Sagar, Ram; Prabhakar, Yenamandra S.; Shaw, Arun K.; Kumar, Rishi; Maulik, Prakas R.; Gaikwad, Anil N.; Sinha, Sudhir; Srivastava, Anil K.; Chaturvedi, Vinita; Srivastava, Ranjana; Srivastava, Brahm S. |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2007 |
| Journal volume | 50 |
| Journal issue | 13 |
| Pages of publication | 2942 - 2950 |
| a | 14.443 ± 0.002 Å |
| b | 5.797 ± 0.001 Å |
| c | 15.243 ± 0.002 Å |
| α | 90° |
| β | 115.4 ± 0.01° |
| γ | 90° |
| Cell volume | 1152.9 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1206 |
| Residual factor for significantly intense reflections | 0.0875 |
| Weighted residual factors for significantly intense reflections | 0.2265 |
| Weighted residual factors for all reflections included in the refinement | 0.2551 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| 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. |
1505027.cif |
| 201954 | 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. |
1505027.cif |
| 198633 | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_refine_ls_hydrogen_treatment' data item 'constr' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 700 files were changed. |
1505027.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. |
1505027.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505027.cif |
| 45284 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505027 via cif-deposit CGI script. |
1505027.cif |
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Users of the data should acknowledge the original authors of the
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