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Information card for entry 2241228
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| Coordinates | 2241228.cif |
|---|---|
| Structure factors | 2241228.hkl |
| Original IUCr paper | HTML |
| Common name | Aflatrem |
|---|---|
| Chemical name | (3<i>R</i>,5b<i>S</i>,7a<i>S</i>,13b<i>S</i>,13c<i>R</i>,15a<i>S</i>)-\ 9-(1,1-Dimethyl-2-propenyl)-2,3,5b,6,7,7a,8,13,13b,13c,14,15-dodecahydro-5b-\ hydroxy-2,2,13b,13c-tetramethyl-4<i>H</i>-3,15a-epoxy-1-\ benzoxepino[6',7':6,7]indeno[1,2-<i>b</i>]indol-4-one |
| Formula | C32 H39 N O4 |
| Calculated formula | C32 H39 N O4 |
| SMILES | O1[C@]23OC([C@@H]1C(=O)C=C3[C@@]1(O)[C@@]([C@]3(c4[nH]c5c(c4C[C@@H]3CC1)c(ccc5)C(C)(C)C=C)C)(CC2)C)(C)C |
| Title of publication | Crystal and molecular structure of aflatrem |
| Authors of publication | Lenta, Bruno N.; Ngatchou, Jules; Kenfack, Patrice T.; Neumann, Beate; Stammler, Hans-Georg; Sewald, Norbert |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| Pages of publication | o867 - o868 |
| a | 12.8022 ± 0.0005 Å |
| b | 6.4019 ± 0.0002 Å |
| c | 15.9557 ± 0.0006 Å |
| α | 90° |
| β | 98.821 ± 0.004° |
| γ | 90° |
| Cell volume | 1292.24 ± 0.08 Å3 |
| Cell temperature | 99.98 ± 0.14 K |
| Ambient diffraction temperature | 99.98 ± 0.14 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 | 0.0639 |
| Residual factor for significantly intense reflections | 0.0556 |
| Weighted residual factors for significantly intense reflections | 0.1424 |
| Weighted residual factors for all reflections included in the refinement | 0.1503 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201217 (current) | 2017-09-25 | cif/ Moving the _chemical_name_common data item out of the looped context in entries 2200930, 2241228, 7022815. |
2241228.cif 2241228.hkl |
| 181913 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12. |
2241228.cif 2241228.hkl |
| 169823 | 2015-10-29 | cif/ hkl/ Adding structures of 2241228 via cif-deposit CGI script. |
2241228.cif 2241228.hkl |
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Users of the data should acknowledge the original authors of the
structural data.