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Information card for entry 1505893
Preview
| Coordinates | 1505893.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C15 H20 O4 |
|---|---|
| Calculated formula | C15 H20 O4 |
| SMILES | [C@@H]12OC(=O)C[C@]3(CC([C@H]4[C@@]13[C@@H](CC4)C(=O)O2)(C)C)C |
| Title of publication | Penifulvin A: a sesquiterpenoid-derived metabolite containing a novel dioxa[5,5,5,6]fenestrane ring system from a fungicolous isolate of Penicillium griseofulvum. |
| Authors of publication | Shim, Sang Hee; Swenson, Dale C.; Gloer, James B.; Dowd, Patrick F.; Wicklow, Donald T. |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 6 |
| Pages of publication | 1225 - 1228 |
| a | 7.9496 ± 0.0008 Å |
| b | 12.7043 ± 0.0013 Å |
| c | 13.1705 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1330.1 ± 0.2 Å3 |
| Cell temperature | 190 ± 2 K |
| Ambient diffraction temperature | 190 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0487 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.0793 |
| Weighted residual factors for all reflections included in the refinement | 0.0842 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| Diffraction radiation wavelength | 0.71069 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. |
1505893.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. |
1505893.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. |
1505893.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505893.cif |
| 47829 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505893 via cif-deposit CGI script. |
1505893.cif |
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Users of the data should acknowledge the original authors of the
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