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Information card for entry 2018016
Preview
| Coordinates | 2018016.cif |
|---|---|
| Structure factors | 2018016.hkl |
| Original IUCr paper | HTML |
| Common name | (+)-Geodin |
|---|---|
| Chemical name | (2<i>R</i>)-methyl 5,7-dichloro-4-hydroxy-6'-methoxy-6-methyl-3,4'-dioxospiro[benzofuran-2,1'- cyclohexa-2',5'-diene]-2'-carboxylate |
| Formula | C17 H12 Cl2 O7 |
| Calculated formula | C17 H12 Cl2 O7 |
| SMILES | COC(=O)C1=CC(=O)C=C([C@@]21Oc1c(C2=O)c(O)c(c(c1Cl)C)Cl)OC |
| Title of publication | (+)-Geodin from <i>Aspergillus terreus</i> |
| Authors of publication | Rønnest, Mads H.; Nielsen, Morten T.; Leber, Blanka; Mortensen, Uffe H.; Krämer, Alwin; Clausen, Mads H.; Larsen, Thomas O.; Harris, Pernille |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | o125 - o128 |
| a | 8.9276 ± 0.0003 Å |
| b | 11.3625 ± 0.0004 Å |
| c | 16.5006 ± 0.0006 Å |
| α | 90° |
| β | 94.456 ± 0.001° |
| γ | 90° |
| Cell volume | 1668.76 ± 0.1 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0587 |
| Residual factor for significantly intense reflections | 0.0527 |
| Weighted residual factors for significantly intense reflections | 0.1381 |
| Weighted residual factors for all reflections included in the refinement | 0.1454 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180849 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/80. |
2018016.cif 2018016.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018016.cif 2018016.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018016.cif 2018016.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2018016.cif 2018016.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2018016.cif 2018016.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2018016.cif 2018016.hkl |
| 17497 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2018016 via cif-deposit CGI script. |
2018016.cif |
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Users of the data should acknowledge the original authors of the
structural data.