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Information card for entry 1504933
Preview
| Coordinates | 1504933.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | C21H27N3O5=epi-(1).MeOH |
|---|---|
| Formula | C21 H27 N3 O5 |
| Calculated formula | C21 H27 N3 O5 |
| SMILES | N1(C(=N[C@](C1=O)(Cc1ccc(O)cc1)[C@H](OC)c1ccc(OC)cc1)N)C.OC.N1(C(=N[C@@](C1=O)(Cc1ccc(O)cc1)[C@@H](OC)c1ccc(OC)cc1)N)C.OC |
| Title of publication | Total synthesis of (+/-)-calcaridine A and (+/-)-epi-calcaridine A. |
| Authors of publication | Koswatta, Panduka B.; Sivappa, Rasapalli; Dias, H. V. Rasika; Lovely, Carl J. |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 21 |
| Pages of publication | 5055 - 5058 |
| a | 12.3916 ± 0.0006 Å |
| b | 8.4464 ± 0.0004 Å |
| c | 19.6714 ± 0.001 Å |
| α | 90° |
| β | 101.228 ± 0.001° |
| γ | 90° |
| Cell volume | 2019.49 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0544 |
| Residual factor for significantly intense reflections | 0.0477 |
| Weighted residual factors for significantly intense reflections | 0.1291 |
| Weighted residual factors for all reflections included in the refinement | 0.1372 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| 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. |
1504933.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. |
1504933.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504933.cif |
| 42476 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504933 via cif-deposit CGI script. |
1504933.cif |
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Users of the data should acknowledge the original authors of the
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