Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2018246
Preview
| Coordinates | 2018246.cif |
|---|---|
| Structure factors | 2018246.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | Plumeridoid C |
|---|---|
| Chemical name | (2'R,3R,4R,4aS,7aR)-methyl 3-hydroxy-4'-[(S)-1-hydroxyethyl]-5'-oxo- 3,4,4a,7a-tetrahydro-1H,5'H-spiro[cyclopenta[c]pyran-7,2'-furan]-4-carboxylate |
| Formula | C15 H18 O7 |
| Calculated formula | C15 H18 O7 |
| SMILES | O=C(OC)[C@H]1[C@@H](OC[C@H]2[C@@H]1C=C[C@@]12OC(=O)C(=C1)[C@@H](O)C)O |
| Title of publication | Plumeridoid C from the Amazonian traditional medicinal plant <i>Himatanthus sucuuba</i> |
| Authors of publication | Waltenberger, Birgit; Rollinger, Judith M.; Griesser, Ulrich J.; Stuppner, Hermann; Gelbrich, Thomas |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 10 |
| Pages of publication | o409 - o412 |
| a | 9.6736 ± 0.0002 Å |
| b | 7.6203 ± 0.0001 Å |
| c | 10.6303 ± 0.0002 Å |
| α | 90° |
| β | 107.142 ± 0.002° |
| γ | 90° |
| Cell volume | 748.81 ± 0.02 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.0295 |
| Residual factor for significantly intense reflections | 0.0291 |
| Weighted residual factors for significantly intense reflections | 0.0799 |
| Weighted residual factors for all reflections included in the refinement | 0.0806 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018246.cif 2018246.hkl |
| 180851 | 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 2/01/82. |
2018246.cif 2018246.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. |
2018246.cif 2018246.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018246.cif 2018246.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. | 2018246.cif 2018246.hkl |
| 29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2018246.cif 2018246.hkl |
| 29088 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2018246 via cif-deposit CGI script. |
2018246.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.