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Information card for entry 1507032
Preview
| Coordinates | 1507032.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C34 H27 Br2 N O2 S |
|---|---|
| Calculated formula | C34 H27 Br2 N O2 S |
| SMILES | Brc1ccc(/C(=C\2[C@@H]3[C@@H](C=CN(S(=O)(=O)c4ccc(cc4)C)[C@@H]3C=C2)c2ccccc2)c2ccc(Br)cc2)cc1.Brc1ccc(/C(=C\2[C@H]3[C@H](C=CN(S(=O)(=O)c4ccc(cc4)C)[C@H]3C=C2)c2ccccc2)c2ccc(Br)cc2)cc1 |
| Title of publication | Azadiene Diels-Alder cycloaddition of fulvenes: a facile approach to the [1]pyrindine system |
| Authors of publication | Hong, Bor-Cherng; Wu, Jian-Lin; Gupta, Arun Kumar; Hallur, Mahanandeesha Siddappa; Liao, Ju-Hsiou |
| Journal of publication | Organic Letters |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 20 |
| Pages of publication | 3453 - 3456 |
| a | 17.5841 ± 0.0015 Å |
| b | 9.7852 ± 0.0008 Å |
| c | 18.2955 ± 0.0015 Å |
| α | 90° |
| β | 110.924 ± 0.001° |
| γ | 90° |
| Cell volume | 2940.4 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0611 |
| Residual factor for significantly intense reflections | 0.0457 |
| Weighted residual factors for significantly intense reflections | 0.125 |
| Weighted residual factors for all reflections included in the refinement | 0.1357 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218599 (current) | 2019-09-20 | cif/1/ Updated bibliographic information in entries 1507031-1507032, 1513310, 1517161. |
1507032.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. |
1507032.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507032.cif |
| 51626 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1507032 via cif-deposit CGI script. |
1507032.cif |
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