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Information card for entry 1507881
Preview
| Coordinates | 1507881.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H19 N O2 S |
|---|---|
| Calculated formula | C19 H19 N O2 S |
| SMILES | N1(C[C@H]2[C@H](c3ccccc3)[C@H]2C=C1)S(=O)(=O)c1ccc(cc1)C.N1(C[C@@H]2[C@@H](c3ccccc3)[C@@H]2C=C1)S(=O)(=O)c1ccc(cc1)C |
| Title of publication | Manganese porphyrin catalyzed cycloisomerization of enynes. |
| Authors of publication | Ozawa, Takuya; Kurahashi, Takuya; Matsubara, Seijiro |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 12 |
| Pages of publication | 3008 - 3011 |
| a | 9.7449 ± 0.0019 Å |
| b | 19.726 ± 0.004 Å |
| c | 8.7201 ± 0.0017 Å |
| α | 90° |
| β | 95.121 ± 0.003° |
| γ | 90° |
| Cell volume | 1669.6 ± 0.6 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0556 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.1338 |
| Weighted residual factors for all reflections included in the refinement | 0.1411 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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. |
1507881.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. |
1507881.cif |
| 113511 | 2014-05-13 | cif/ Updating files of 1507880, 1507881 Original log message: Adding full bibliography for 1507880--1507881.cif. |
1507881.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507881.cif |
| 62367 | 2012-07-07 | cif/ Adding structures of 1507881 via cif-deposit CGI script. |
1507881.cif |
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