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Information card for entry 4028081
Preview
| Coordinates | 4028081.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (1S*,2R*,4R*,8R*,9S*,10S*,11R*)-9-hydroxy-6,6-dimethyl-8-(prop-2-en-1-yl)- 5,7-dioxatetracyclo[9.2.1.0^2,10^.0^4,8^]tetradec-12-en-3-one |
|---|---|
| Formula | C17 H22 O4 |
| Calculated formula | C17 H22 O4 |
| SMILES | O1C(O[C@@H]2C(=O)[C@@H]3[C@H]([C@@H](O)[C@]12CC=C)[C@H]1C[C@@H]3C=C1)(C)C.O1C(O[C@H]2C(=O)[C@H]3[C@@H]([C@H](O)[C@@]12CC=C)[C@@H]1C[C@H]3C=C1)(C)C |
| Title of publication | Concise Approach to the Carbocyclic Core of the Naturally Occurring Sphingomyelinase Inhibitor Scyphostatin |
| Authors of publication | Goverdhan Mehta; Nagi Reddy Modugu |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2013 |
| Journal volume | 78 |
| Pages of publication | 3367 - 3373 |
| a | 28.465 ± 0.014 Å |
| b | 16.248 ± 0.003 Å |
| c | 23.16 ± 0.03 Å |
| α | 90° |
| β | 122.23 ± 0.05° |
| γ | 90° |
| Cell volume | 9061 ± 14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.2131 |
| Residual factor for significantly intense reflections | 0.0948 |
| Weighted residual factors for significantly intense reflections | 0.2048 |
| Weighted residual factors for all reflections included in the refinement | 0.2776 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.986 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4028081.cif |
| 178459 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/80. |
4028081.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4028081.cif |
| 94132 | 2014-01-21 | cif/ Adding structures of 4028081 via cif-deposit CGI script. |
4028081.cif |
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Users of the data should acknowledge the original authors of the
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