Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4109329
Preview
| Coordinates | 4109329.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C19 H19 N O |
|---|---|
| Calculated formula | C19 H19 N O |
| SMILES | O(c1ccc(C(=C\CCNc2ccccc2)\C#C)cc1)C |
| Title of publication | Ruthenium-Catalyzed Reactions of 1-Cyclopropyl-2-propyn-1-ols with Anilines and Water via Allenylidene Intermediates: Selective Preparation of Tri- and Tetrasubstituted Conjugated Enynes |
| Authors of publication | Yoshihiro Yamauchi; Gen Onodera; Ken Sakata; Masahiro Yuki; Yoshihiro Miyake; Sakae Uemura; Yoshiaki Nishibayashi |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 5175 - 5179 |
| a | 11.4362 ± 0.0007 Å |
| b | 8.1087 ± 0.0005 Å |
| c | 17.759 ± 0.0019 Å |
| α | 90° |
| β | 108.488 ± 0.002° |
| γ | 90° |
| Cell volume | 1561.8 ± 0.2 Å3 |
| Cell temperature | 173.1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for significantly intense reflections | 0.0574 |
| Weighted residual factors for all reflections included in the refinement | 0.119 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4109329.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4109329.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4109329.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109329.cif |
| 58095 | 2012-05-25 | cif/ Adding structures of 4109329 via cif-deposit CGI script. |
4109329.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.