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Information card for entry 2240973
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| Coordinates | 2240973.cif |
|---|---|
| Structure factors | 2240973.hkl |
| Original IUCr paper | HTML |
| Common name | Phaeosphaeride A |
|---|---|
| Chemical name | 3,4-Dihydroxy-6-methoxy-3-methyl-7-methylidene-2-pentyl-3,4-dihydro-2<i>H</i>,7<i>H</i>-pyrano[2,3-c]pyrrol-5(6<i>H</i>)-one |
| Formula | C15 H23 N O5 |
| Calculated formula | C15 H23 N O5 |
| SMILES | C1(=O)N(C(C2=C1[C@@H]([C@@]([C@H](CCCCC)O2)(C)O)O)=C)OC |
| Title of publication | Crystal structure of natural phaeosphaeride A |
| Authors of publication | Abzianidze, Victoria V.; Poluektova, Ekaterina V.; Bolshakova, Ksenia P.; Panikorovskii, Taras L.; Bogachenkov, Alexander S.; Berestetskiy, Alexander O. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | o625 - o626 |
| a | 10.14078 ± 0.00018 Å |
| b | 9.10361 ± 0.00014 Å |
| c | 17.5991 ± 0.0003 Å |
| α | 90° |
| β | 100.185 ± 0.0016° |
| γ | 90° |
| Cell volume | 1599.11 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0592 |
| Residual factor for significantly intense reflections | 0.058 |
| Weighted residual factors for significantly intense reflections | 0.1498 |
| Weighted residual factors for all reflections included in the refinement | 0.1504 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181909 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240973.cif 2240973.hkl |
| 153030 | 2015-08-07 | cif/ hkl/ Adding structures of 2240973 via cif-deposit CGI script. |
2240973.cif 2240973.hkl |
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Users of the data should acknowledge the original authors of the
structural data.