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Information card for entry 4025122
Preview
| Coordinates | 4025122.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C54 H58 O16 |
|---|---|
| Calculated formula | C54 H58 O16 |
| SMILES | c12cc(c(c(c1c(c(c(c2c1c2cc(c(c(c2c(c(c1OC)C(=O)OC)OC)OCc1ccccc1)OC)CC1(C)OCCO1)OC)C(=O)OC)OC)OCc1ccccc1)OC)CC1(C)OCCO1 |
| Title of publication | Perylenequinone Natural Products: Total Synthesis of Hypocrellin A |
| Authors of publication | Erin M. O'Brien; Barbara J. Morgan; Carol A. Mulrooney; Patrick J. Carroll; Marisa C. Kozlowski |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2010 |
| Journal volume | 75 |
| Pages of publication | 57 - 68 |
| a | 12.4479 ± 0.0013 Å |
| b | 12.4665 ± 0.0013 Å |
| c | 16.814 ± 0.002 Å |
| α | 102.449 ± 0.003° |
| β | 103.13 ± 0.003° |
| γ | 90.26 ± 0.002° |
| Cell volume | 2477.3 ± 0.5 Å3 |
| Cell temperature | 143 ± 1 K |
| Ambient diffraction temperature | 143 ± 1 K |
| Number of distinct elements | 3 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0925 |
| Residual factor for significantly intense reflections | 0.0796 |
| Weighted residual factors for significantly intense reflections | 0.2148 |
| Weighted residual factors for all reflections included in the refinement | 0.2357 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71069 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. |
4025122.cif |
| 288183 | 2023-12-08 | cod/ Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data names replacement file from cod-tools revision 9827. This change affected only the misspelt variants of the '_atom_site_symmetry_multiplicity' data name. |
4025122.cif |
| 178430 | 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 4/02/51. |
4025122.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025122.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4025122.cif |
| 10893 | 2011-02-14 | ../uploads/cif-deposit/cod/cif Adding structures of 4025122 via cif-deposit CGI script. |
4025122.cif |
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Users of the data should acknowledge the original authors of the
structural data.