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Information card for entry 1504845
Preview
| Coordinates | 1504845.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | t-butyl (2E)-(1-(4-methylphenyl)sulfonyl-3-oxoazepan-2-ylidene)acetate |
|---|---|
| Formula | C19 H25 N O5 S |
| Calculated formula | C19 H25 N O5 S |
| SMILES | S(=O)(=O)(N1/C(=C/C(=O)OC(C)(C)C)C(=O)CCCC1)c1ccc(cc1)C |
| Title of publication | Ring expansion of lactones and lactams via propiolate 1-carbon intercalation. |
| Authors of publication | Grant, Tina N.; Benson, Chantel L.; West, F. G. |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 18 |
| Pages of publication | 3985 - 3988 |
| a | 8.0444 ± 0.0006 Å |
| b | 10.8324 ± 0.0007 Å |
| c | 11.7001 ± 0.0008 Å |
| α | 86.0553 ± 0.0009° |
| β | 78.336 ± 0.0009° |
| γ | 73.0379 ± 0.0009° |
| Cell volume | 955.01 ± 0.11 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0408 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.1015 |
| Weighted residual factors for all reflections included in the refinement | 0.1048 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| 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. |
1504845.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. |
1504845.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. |
1504845.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1504845.cif |
| 42412 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504845 via cif-deposit CGI script. |
1504845.cif |
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Users of the data should acknowledge the original authors of the
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