Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4031767
Preview
| Coordinates | 4031767.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H27 N O3 S |
|---|---|
| Calculated formula | C26 H27 N O3 S |
| SMILES | S(=O)(=O)(N1OC(C=C1CCCC)(c1ccccc1)c1ccccc1)c1ccc(cc1)C |
| Title of publication | Synthesis of α-Substituted Enoximes with Nucleophiles via Nitrosoallenes. |
| Authors of publication | Tanimoto, Hiroki; Yokoyama, Keiichi; Mizutani, Yusuke; Shitaoka, Takashi; Morimoto, Tsumoru; Nishiyama, Yasuhiro; Kakiuchi, Kiyomi |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2016 |
| Journal volume | 81 |
| Journal issue | 2 |
| Pages of publication | 559 - 574 |
| a | 12.393 ± 0.0003 Å |
| b | 11.2794 ± 0.0002 Å |
| c | 15.7786 ± 0.0003 Å |
| α | 90° |
| β | 100.164 ± 0.0007° |
| γ | 90° |
| Cell volume | 2171.01 ± 0.08 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 5 |
| 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 | 0.0439 |
| Weighted residual factors for all reflections included in the refinement | 0.113 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.132 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4031767.cif |
| 175796 | 2016-02-04 | cif/ Updating files of 4031763, 4031764, 4031765, 4031766, 4031767 Original log message: Adding full bibliography for 4031763--4031767.cif. |
4031767.cif |
| 171698 | 2015-12-23 | cif/ Adding structures of 4031767 via cif-deposit CGI script. |
4031767.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.