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Information card for entry 1507661
Preview
| Coordinates | 1507661.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Perhentinine dimethyl diiodide salt |
|---|---|
| Formula | C45 H58 I2 N4 O5 |
| Calculated formula | C45 H66 I1.851 N4 O9 |
| SMILES | n1(c2[C@H]3[N+]([C@H]([C@H]4[C@H]([C@H](Cc5cc6c7c(n(c6cc5OC)C)[C@H]5[N+]([C@H]([C@H]6[C@@H](C5)C(=COC6)C(=O)C)C7)(C)C)[C@@](C)(O)OC4)C3)Cc2c2c1cccc2)(C)C)C.O.O.O.O.[I-].[I-] |
| Title of publication | Perhentidines a-C: macroline-macroline bisindoles from alstonia and the absolute configuration of perhentinine and macralstonine. |
| Authors of publication | Lim, Siew-Huah; Low, Yun-Yee; Tan, Shin-Jowl; Lim, Kuan-Hon; Thomas, Noel F.; Kam, Toh-Seok |
| Journal of publication | Journal of natural products |
| Year of publication | 2012 |
| Journal volume | 75 |
| Journal issue | 5 |
| Pages of publication | 942 - 950 |
| a | 14.5059 ± 0.0002 Å |
| b | 14.8002 ± 0.0002 Å |
| c | 22.4594 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4821.81 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0695 |
| Residual factor for significantly intense reflections | 0.0634 |
| Weighted residual factors for significantly intense reflections | 0.1921 |
| Weighted residual factors for all reflections included in the refinement | 0.1989 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.591 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1507661.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507661.cif |
| 59764 | 2012-06-13 | cif/ Adding structures of 1507661 via cif-deposit CGI script. |
1507661.cif |
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Users of the data should acknowledge the original authors of the
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