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Information card for entry 1502203
Preview
| Coordinates | 1502203.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H25 N O3 |
|---|---|
| Calculated formula | C30 H25 N O3 |
| SMILES | [C@]1(C(=O)N(C2=CC=CC=C[C@H]12)c1ccc(cc1)OC)(C(=O)Cc1ccccc1)c1ccccc1.[C@@]1(C(=O)N(C2=CC=CC=C[C@@H]12)c1ccc(cc1)OC)(C(=O)Cc1ccccc1)c1ccccc1 |
| Title of publication | Trapping intermediates in an [8 + 2] cycloaddition reaction with the help of DFT calculations. |
| Authors of publication | Lage, Marta L.; Fernández, Israel; Sierra, Miguel A.; Torres, M. Rosario |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 11 |
| Pages of publication | 2892 - 2895 |
| a | 9.1415 ± 0.0008 Å |
| b | 11.9955 ± 0.0011 Å |
| c | 12.379 ± 0.0011 Å |
| α | 114.061 ± 0.002° |
| β | 92.973 ± 0.002° |
| γ | 103.834 ± 0.002° |
| Cell volume | 1186.34 ± 0.19 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0682 |
| Residual factor for significantly intense reflections | 0.0385 |
| Weighted residual factors for significantly intense reflections | 0.0921 |
| Weighted residual factors for all reflections included in the refinement | 0.1045 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| 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. |
1502203.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502203.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502203.cif |
| 35512 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502203 via cif-deposit CGI script. |
1502203.cif |
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Users of the data should acknowledge the original authors of the
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