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Information card for entry 1502084
Preview
| Coordinates | 1502084.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H15 N O2 |
|---|---|
| Calculated formula | C13 H15 N O2 |
| SMILES | N1(C(=O)[C@@]23[C@@H]([C@]([C@H]2C=C1)(C)C#C)COC3)C.N1(C(=O)[C@]23[C@H]([C@@]([C@@H]2C=C1)(C)C#C)COC3)C |
| Title of publication | Intramolecular pyridone/enyne photocycloaddition: partitioning of the [4 + 4] and [2 + 2] pathways. |
| Authors of publication | Kulyk, Svitlana; Dougherty, Jr, William G; Kassel, W. Scott; Zdilla, Michael J.; Sieburth, Scott McN |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 9 |
| Pages of publication | 2180 - 2183 |
| a | 11.542 ± 0.002 Å |
| b | 12.157 ± 0.003 Å |
| c | 15.623 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2192.2 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.085 |
| Residual factor for significantly intense reflections | 0.055 |
| Weighted residual factors for significantly intense reflections | 0.1507 |
| Weighted residual factors for all reflections included in the refinement | 0.1688 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| 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. |
1502084.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502084.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502084.cif |
| 35410 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502084 via cif-deposit CGI script. |
1502084.cif |
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Users of the data should acknowledge the original authors of the
structural data.