Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1502085
Preview
| Coordinates | 1502085.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H15 N O2 |
|---|---|
| Calculated formula | C13 H15 N O2 |
| SMILES | N1(C)C(=O)[C@@]([C@@H]2C(=CC=C1)COC2)(C)C#C.N1(C)C(=O)[C@]([C@H]2C(=CC=C1)COC2)(C)C#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 | 11.217 ± 0.003 Å |
| b | 10.848 ± 0.003 Å |
| c | 18.81 ± 0.005 Å |
| α | 90° |
| β | 100.54 ± 0.006° |
| γ | 90° |
| Cell volume | 2250.2 ± 1.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0667 |
| Residual factor for significantly intense reflections | 0.0405 |
| Weighted residual factors for significantly intense reflections | 0.0853 |
| Weighted residual factors for all reflections included in the refinement | 0.0955 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| 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. |
1502085.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502085.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502085.cif |
| 35411 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502085 via cif-deposit CGI script. |
1502085.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.