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Information card for entry 1507437
Preview
| Coordinates | 1507437.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C45 H72 I N O7 Si2 |
|---|---|
| Calculated formula | C45 H72 I N O7 Si2 |
| SMILES | I/C=C(\C[C@@H]([C@@H]([C@H](O[Si](C)(C)C(C)(C)C)[C@@H](COCc1ccc(OC)cc1)C)C)[C@H](O[Si](CC)(CC)CC)[C@@H](C)C(=O)N1C(=O)O[C@H]([C@H]1C)c1ccccc1)C |
| Title of publication | A Biosynthetic Proposal for Ring Formation in the Antitumor Agent Halichomycin. Asymmetric Synthesis of the AB-Carbon Backbone of Halichomycin |
| Authors of publication | Hale, Karl J.; Dimopoulos, Paschalis; Cheung, Maxine L. F.; Frigerio, Mark; Steed, Jonathan W.; Levett, Philip C. |
| Journal of publication | Organic Letters |
| Year of publication | 2002 |
| Journal volume | 4 |
| Journal issue | 6 |
| Pages of publication | 897 - 900 |
| a | 14.6699 ± 0.0005 Å |
| b | 7.7774 ± 0.0003 Å |
| c | 21.9785 ± 0.0008 Å |
| α | 90° |
| β | 107.13 ± 0.003° |
| γ | 90° |
| Cell volume | 2396.37 ± 0.16 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1218 |
| Residual factor for significantly intense reflections | 0.0921 |
| Weighted residual factors for significantly intense reflections | 0.1143 |
| Weighted residual factors for all reflections included in the refinement | 0.1227 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.154 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218670 (current) | 2019-09-22 | cif/1/ Updated bibliographic information in entries 1507437, 1517198. |
1507437.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. |
1507437.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1507437.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507437.cif |
| 86399 | 2013-07-09 | smi/1 Adding simplified SMILES for compounds with Z'>1 in subdir 1 |
1507437.cif |
| 53964 | 2012-04-20 | cif/ Adding structures of 1507437 via cif-deposit CGI script. |
1507437.cif |
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Users of the data should acknowledge the original authors of the
structural data.