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Information card for entry 1503468
Preview
| Coordinates | 1503468.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H26 N2 O5 |
|---|---|
| Calculated formula | C25 H26 N2 O5 |
| SMILES | [C@H]1(N([C@H](Cc2c3ccccc3[nH]c12)C(=O)OC)Cc1ccccc1)CC(=O)CC(=O)OC |
| Title of publication | Brønsted Acid mediated cyclization of enaminones. Rapid and efficient access to the tetracyclic framework of the strychnos alkaloids. |
| Authors of publication | Edwankar, Rahul V.; Edwankar, Chitra R.; Namjoshi, Ojas A.; Deschamps, Jeffrey R.; Cook, James M. |
| Journal of publication | Journal of natural products |
| Year of publication | 2012 |
| Journal volume | 75 |
| Journal issue | 2 |
| Pages of publication | 181 - 188 |
| a | 7.9956 ± 0.0008 Å |
| b | 12.2939 ± 0.0013 Å |
| c | 11.3263 ± 0.0011 Å |
| α | 90° |
| β | 91.511 ± 0.002° |
| γ | 90° |
| Cell volume | 1112.96 ± 0.19 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 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 | 0.0457 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.1059 |
| Weighted residual factors for all reflections included in the refinement | 0.1118 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1503468.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. |
1503468.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503468.cif |
| 37850 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 1503468 via cif-deposit CGI script. |
1503468.cif |
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Users of the data should acknowledge the original authors of the
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