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Information card for entry 1517161
Preview
| Coordinates | 1517161.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C34 H29 N O2 S |
|---|---|
| Calculated formula | C34 H29 N O2 S |
| SMILES | S(=O)(=O)(N1C=C[C@H]([C@@H]2[C@H]1C=CC2=C(c1ccccc1)c1ccccc1)c1ccccc1)c1ccc(cc1)C |
| 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 | 9.8136 ± 0.001 Å |
| b | 37.446 ± 0.004 Å |
| c | 15.032 ± 0.0016 Å |
| α | 90° |
| β | 90.095 ± 0.002° |
| γ | 90° |
| Cell volume | 5524 ± 1 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1334 |
| Residual factor for significantly intense reflections | 0.0852 |
| Weighted residual factors for significantly intense reflections | 0.1495 |
| Weighted residual factors for all reflections included in the refinement | 0.1701 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 1507031 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218601 (current) | 2019-09-20 | cif/1/51/71/ Marked entry 1517161 as a duplicate of entry 1507031. |
1517161.cif |
| 218599 | 2019-09-20 | cif/1/ Updated bibliographic information in entries 1507031-1507032, 1513310, 1517161. |
1517161.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. |
1517161.cif |
| 129076 | 2014-12-26 | Fixing formulae and Z values for several entries |
1517161.cif |
| 120429 | 2014-07-15 | cif/ Adding structures of 1517161 via cif-deposit CGI script. |
1517161.cif |
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Users of the data should acknowledge the original authors of the
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