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Information card for entry 1505804
Preview
| Coordinates | 1505804.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C30 H50 O5 |
|---|---|
| Calculated formula | C30 H50 O5 |
| SMILES | O=C(O)CC[C@@]12[C@H](C(=C)CO)CC[C@@H]3[C@]1(CC[C@]1([C@]3(CC[C@@H]1[C@H](C)CC[C@@H](O)C(O)(C)C)C)C)C2 |
| Title of publication | seco-Cycloartane triterpenes from Gardenia aubryi. |
| Authors of publication | Grougnet, Raphaël; Magiatis, Prokopios; Mitaku, Sofia; Loizou, Stella; Moutsatsou, Paraskevi; Terzis, Aris; Cabalion, Pierre; Tillequin, François; Michel, Sylvie |
| Journal of publication | Journal of natural products |
| Year of publication | 2006 |
| Journal volume | 69 |
| Journal issue | 12 |
| Pages of publication | 1711 - 1714 |
| a | 12.911 ± 0.008 Å |
| b | 7.138 ± 0.005 Å |
| c | 15.565 ± 0.009 Å |
| α | 90° |
| β | 92.7 ± 0.02° |
| γ | 90° |
| Cell volume | 1432.9 ± 1.6 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0686 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.1361 |
| Weighted residual factors for all reflections included in the refinement | 0.1513 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 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. |
1505804.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. |
1505804.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505804.cif |
| 47751 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505804 via cif-deposit CGI script. |
1505804.cif |
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Users of the data should acknowledge the original authors of the
structural data.