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Information card for entry 1508653
Preview
| Coordinates | 1508653.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H37 N O3 S2 |
|---|---|
| Calculated formula | C24 H37 N O3 S2 |
| SMILES | S(C(=S)O[C@H]1[C@H]([C@H](C#N)[C@@H]2[C@@H]([C@]3([C@H]([C@@H]2OCOC)[C@@H](C)C[C@H](C3)C)C)[C@@H]1C)C=C)C.S(C(=S)O[C@@H]1[C@@H]([C@@H](C#N)[C@H]2[C@H]([C@@]3([C@@H]([C@H]2OCOC)[C@H](C)C[C@@H](C3)C)C)[C@H]1C)C=C)C |
| Title of publication | Synthetic study of pyrrocidines: first entry to the decahydrofluorene core of pyrrocidines. |
| Authors of publication | Tanaka, Ryo; Ohishi, Kentaro; Takanashi, Noriyuki; Nagano, Tomohiko; Suizu, Hiroshi; Suzuki, Takahiro; Kobayashi, Susumu |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 18 |
| Pages of publication | 4886 - 4889 |
| a | 10.0065 ± 0.0008 Å |
| b | 11.098 ± 0.0009 Å |
| c | 12.8083 ± 0.001 Å |
| α | 72.456 ± 0.001° |
| β | 86.613 ± 0.001° |
| γ | 63.391 ± 0.001° |
| Cell volume | 1207.76 ± 0.17 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 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 | 0.0376 |
| Residual factor for significantly intense reflections | 0.0346 |
| Weighted residual factors for significantly intense reflections | 0.0921 |
| Weighted residual factors for all reflections included in the refinement | 0.0947 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1508653.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1508653.cif |
| 72139 | 2013-01-21 | cif/ Adding structures of 1508653 via cif-deposit CGI script. |
1508653.cif |
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Users of the data should acknowledge the original authors of the
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