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Information card for entry 4023208
Preview
| Coordinates | 4023208.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C39 H40 Br N O5 S |
|---|---|
| Calculated formula | C39 H40 Br N O5 S |
| SMILES | Brc1ccc(cc1)C(=O)/C=C(\C(=O)OCC)[C@@]1(S[C@]2(N(C1=C)CC)[C@](CC)(C(=O)OC\2=C(\CC)c1ccccc1)c1ccccc1)C.Brc1ccc(cc1)C(=O)/C=C(\C(=O)OCC)[C@]1(S[C@@]2(N(C1=C)CC)[C@@](CC)(C(=O)OC\2=C(\CC)c1ccccc1)c1ccccc1)C |
| Title of publication | Concise Assembly of Highly Substituted Furan-Fused 1,4-Thiazepines and Their Diels-Alder Reactions with Benzynes |
| Authors of publication | Hanfeng Ding; Yiping Zhang; Ming Bian; Weijun Yao; Cheng Ma |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2008 |
| Journal volume | 73 |
| Pages of publication | 578 - 584 |
| a | 19.704 ± 0.004 Å |
| b | 7.803 ± 0.0016 Å |
| c | 23.704 ± 0.005 Å |
| α | 90° |
| β | 107.08 ± 0.03° |
| γ | 90° |
| Cell volume | 3483.6 ± 1.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.1259 |
| Residual factor for significantly intense reflections | 0.0577 |
| Weighted residual factors for significantly intense reflections | 0.0969 |
| Weighted residual factors for all reflections included in the refinement | 0.1156 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4023208.cif |
| 178411 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/32. |
4023208.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4023208.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4023208.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4023208.cif |
| 762 | 2009-06-20 | cif/4/: Adding CIFs from the J-Org-Chem-2008 deposition. |
4023208.cif |
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Users of the data should acknowledge the original authors of the
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