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Information card for entry 4118205
Preview
| Coordinates | 4118205.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C39 H31 N O4 S |
|---|---|
| Calculated formula | C39 H31 N O4 S |
| SMILES | [C@H]1(c2ccccc2)[C@@]2(c3ccccc3C(=C2C=CCN1S(=O)(=O)c1ccc(C)cc1)c1ccccc1)OC(=O)c1ccccc1 |
| Title of publication | Gold-Catalyzed Cycloisomerization of 1,7-Diyne Benzoates to Indeno[1,2-c]azepines and Azabicyclo[4.2.0]octa-1(8),5-dines |
| Authors of publication | Weidong Rao; Ming Joo Koh; Prasath Kothandaraman; Philip Wai Hong Chan |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 10811 - 10814 |
| a | 9.4628 ± 0.0004 Å |
| b | 10.2341 ± 0.0008 Å |
| c | 10.2812 ± 0.0005 Å |
| α | 114.352 ± 0.003° |
| β | 116.121 ± 0.002° |
| γ | 94.339 ± 0.003° |
| Cell volume | 773.13 ± 0.09 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0389 |
| Residual factor for significantly intense reflections | 0.0361 |
| Weighted residual factors for significantly intense reflections | 0.0897 |
| Weighted residual factors for all reflections included in the refinement | 0.0918 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4118205.cif |
| 178953 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/82. |
4118205.cif |
| 75727 | 2013-03-12 | cif/ Adding structures of 4118205 via cif-deposit CGI script. |
4118205.cif |
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Users of the data should acknowledge the original authors of the
structural data.