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Information card for entry 1502255
Preview
| Coordinates | 1502255.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H20 N2 O5 S |
|---|---|
| Calculated formula | C21 H20 N2 O5 S |
| SMILES | C1(=O)c2ccccc2N(C21CN(CC2=C)S(=O)(=O)c1ccc(cc1)C)C(=O)OC |
| Title of publication | Regiodivergent annulation of alkynyl indoles to construct spiro-pseudoindoxyl and tetrahydro-β-carbolines. |
| Authors of publication | Zhang, Yong-Qiang; Zhu, Dao-Yong; Jiao, Zhi-Wei; Li, Bao-Sheng; Zhang, Fu-Min; Tu, Yong-Qiang; Bi, Zhigang |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 13 |
| Pages of publication | 3458 - 3461 |
| a | 14.625 ± 0.005 Å |
| b | 18.877 ± 0.006 Å |
| c | 15.507 ± 0.006 Å |
| α | 90° |
| β | 112.404 ± 0.004° |
| γ | 90° |
| Cell volume | 3958 ± 2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1528 |
| Residual factor for significantly intense reflections | 0.0532 |
| Weighted residual factors for significantly intense reflections | 0.1347 |
| Weighted residual factors for all reflections included in the refinement | 0.2007 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.926 |
| 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. |
1502255.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. |
1502255.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502255.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502255.cif |
| 35561 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502255 via cif-deposit CGI script. |
1502255.cif |
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Users of the data should acknowledge the original authors of the
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