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Information card for entry 1507662
Preview
| Coordinates | 1507662.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | Macralstonine |
|---|---|
| Formula | C43 H52 N4 O5 |
| Calculated formula | C43 H52 N4 O5 |
| SMILES | O1C[C@H]2[C@H]3N(C)[C@H](c4n(C)c5ccccc5c4C3)C[C@H]2[C@H]([C@]1(O)C)Cc1c(OC)cc2n(C)c3c(c2c1)C[C@@H]1N(C)[C@H]3C[C@@H]2[C@H]1COC=C2C(=O)C |
| 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 | 30.173 ± 0.004 Å |
| b | 6.7184 ± 0.0006 Å |
| c | 18.895 ± 0.002 Å |
| α | 90° |
| β | 108.475 ± 0.014° |
| γ | 90° |
| Cell volume | 3632.9 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0947 |
| Residual factor for significantly intense reflections | 0.072 |
| Weighted residual factors for significantly intense reflections | 0.1869 |
| Weighted residual factors for all reflections included in the refinement | 0.2054 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1507662.cif |
| 201954 | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1507662.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. |
1507662.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507662.cif |
| 59765 | 2012-06-13 | cif/ Adding structures of 1507662 via cif-deposit CGI script. |
1507662.cif |
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Users of the data should acknowledge the original authors of the
structural data.