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Information card for entry 1516118
Preview
| Coordinates | 1516118.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (±)-andransinine |
|---|---|
| Formula | C23 H28 N2 O3 |
| Calculated formula | C23 H28 N2 O3 |
| SMILES | c12c(CCN3CC[C@@H](C4=CCC[C@]1([C@@H]34)C(=O)OC)OCC)c1ccccc1[nH]2.c12c(CCN3CC[C@H](C4=CCC[C@@]1([C@H]34)C(=O)OC)OCC)c1ccccc1[nH]2 |
| Title of publication | Andransinine: an unusual case of spontaneous resolution in an indole alkaloid derivative. |
| Authors of publication | Low, Yun-Yee; Gan, Chew-Yan; Kam, Toh-Seok |
| Journal of publication | Journal of natural products |
| Year of publication | 2014 |
| Journal volume | 77 |
| Journal issue | 6 |
| Pages of publication | 1532 - 1535 |
| a | 39.082 ± 0.004 Å |
| b | 8.588 ± 0.0011 Å |
| c | 24.128 ± 0.003 Å |
| α | 90° |
| β | 105.802 ± 0.007° |
| γ | 90° |
| Cell volume | 7792.2 ± 1.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1933 |
| Residual factor for significantly intense reflections | 0.0573 |
| Weighted residual factors for significantly intense reflections | 0.0949 |
| Weighted residual factors for all reflections included in the refinement | 0.1292 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.766 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 214153 (current) | 2019-03-18 | cif/1 Fixing Z values and formulae |
1516118.cif |
| 176729 | 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. |
1516118.cif |
| 119165 | 2014-07-05 | cif/ Updating files of 1516115, 1516116, 1516117, 1516118, 1516119 Original log message: Adding full bibliography for 1516115--1516119.cif. |
1516118.cif |
| 113838 | 2014-05-16 | cif/ Adding structures of 1516118 via cif-deposit CGI script. |
1516118.cif |
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Users of the data should acknowledge the original authors of the
structural data.