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Information card for entry 1503692
Preview
| Coordinates | 1503692.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C31 H46 O5 |
|---|---|
| Calculated formula | C31 H46 O5 |
| SMILES | C1[C@@H]2[C@@H](C(=C)C(=O)O2)[C@]2(CCC(=O)OC)[C@]3([C@@H]1[C@]1([C@](CC3)([C@H](CC1)[C@H](C)CC/C=C(/CO)C)C)C)C2 |
| Title of publication | Cytotoxic 3,4-seco-cycloartane triterpenes from Gardenia sootepensis. |
| Authors of publication | Nuanyai, Thanesuan; Sappapan, Reungrit; Teerawatananond, Thapong; Muangsin, Nongnuj; Pudhom, Khanitha |
| Journal of publication | Journal of natural products |
| Year of publication | 2009 |
| Journal volume | 72 |
| Journal issue | 6 |
| Pages of publication | 1161 - 1164 |
| a | 7.3556 ± 0.0002 Å |
| b | 7.4296 ± 0.0002 Å |
| c | 14.2899 ± 0.0004 Å |
| α | 81.762 ± 0.001° |
| β | 82.937 ± 0.001° |
| γ | 65.002 ± 0.001° |
| Cell volume | 698.77 ± 0.03 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0506 |
| Residual factor for significantly intense reflections | 0.0454 |
| Weighted residual factors for significantly intense reflections | 0.1219 |
| Weighted residual factors for all reflections included in the refinement | 0.1288 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 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. |
1503692.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. |
1503692.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. |
1503692.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503692.cif |
| 38991 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503692 via cif-deposit CGI script. |
1503692.cif |
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Users of the data should acknowledge the original authors of the
structural data.