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Information card for entry 1505802
Preview
| Coordinates | 1505802.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C22 H22 O3 |
|---|---|
| Calculated formula | C22 H22 O3 |
| SMILES | Oc1c(O)c2[C@H](CCc3cccc(c1)c23)c1ccccc1.O=C(C)C |
| Title of publication | Monolaterol, the first configurationally assigned phenylphenalenone derivative with a stereogenic center at C-9, from Monochoria elata. |
| Authors of publication | Hölscher, Dirk; Reichert, Matthias; Görls, Hilmar; Ohlenschläger, Oliver; Bringmann, Gerhard; Schneider, Bernd |
| Journal of publication | Journal of natural products |
| Year of publication | 2006 |
| Journal volume | 69 |
| Journal issue | 11 |
| Pages of publication | 1614 - 1617 |
| a | 24.2636 ± 0.0009 Å |
| b | 8.0884 ± 0.0005 Å |
| c | 9.3582 ± 0.0006 Å |
| α | 90° |
| β | 104.802 ± 0.004° |
| γ | 90° |
| Cell volume | 1775.63 ± 0.17 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0765 |
| Residual factor for significantly intense reflections | 0.0495 |
| Weighted residual factors for significantly intense reflections | 0.1003 |
| Weighted residual factors for all reflections included in the refinement | 0.1136 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
1505802.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. |
1505802.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. |
1505802.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505802.cif |
| 47749 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505802 via cif-deposit CGI script. |
1505802.cif |
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Users of the data should acknowledge the original authors of the
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