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Information card for entry 1502831
Preview
| Coordinates | 1502831.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 10S*-O-methyl-furocaespitanelactol |
|---|---|
| Chemical name | 4-(3-bromo-4-chloro-4-methylcyclohexyl)-5-methoxy-5-methyl-2(5H)-furanone |
| Formula | C13 H18 Br Cl O3 |
| Calculated formula | C13 H18 Br Cl O3 |
| SMILES | Cl[C@@]1([C@@H](Br)C[C@H](CC1)C1=CC(=O)O[C@@]1(C)OC)C |
| Title of publication | Cytotoxic halogenated metabolites from the Brazilian red alga Laurencia catarinensis. |
| Authors of publication | Lhullier, Cintia; Falkenberg, Miriam; Ioannou, Efstathia; Quesada, Antonio; Papazafiri, Panagiota; Horta, Paulo Antunes; Schenkel, Eloir Paulo; Vagias, Constantinos; Roussis, Vassilios |
| Journal of publication | Journal of natural products |
| Year of publication | 2010 |
| Journal volume | 73 |
| Journal issue | 1 |
| Pages of publication | 27 - 32 |
| a | 6.0017 ± 0.0005 Å |
| b | 11.9713 ± 0.0006 Å |
| c | 9.576 ± 0.0008 Å |
| α | 90° |
| β | 93.375 ± 0.003° |
| γ | 90° |
| Cell volume | 686.82 ± 0.09 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1153 |
| Residual factor for significantly intense reflections | 0.0549 |
| Weighted residual factors for significantly intense reflections | 0.1082 |
| Weighted residual factors for all reflections included in the refinement | 0.1326 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1502831.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502831.cif |
| 36790 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502831 via cif-deposit CGI script. |
1502831.cif |
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Users of the data should acknowledge the original authors of the
structural data.