Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1555291
Preview
| Coordinates | 1555291.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H22 Cl N2 O2 P S |
|---|---|
| Calculated formula | C28 H22 Cl N2 O2 P S |
| SMILES | Clc1cc2C(=NP(=S)(c3ccccc3)c3ccccc3)/C(=O)N(Cc3ccc(OC)cc3)c2cc1 |
| Title of publication | Stereoselective Total Synthesis of KAE609 via Direct Catalytic Asymmetric Alkynylation to Ketimine. |
| Authors of publication | Takada, Hisashi; Kumagai, Naoya; Shibasaki, Masakatsu |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 19 |
| Pages of publication | 4762 - 4765 |
| a | 9.87691 ± 0.00018 Å |
| b | 17.4624 ± 0.0003 Å |
| c | 14.111 ± 0.0003 Å |
| α | 90° |
| β | 101.632 ± 0.007° |
| γ | 90° |
| Cell volume | 2383.81 ± 0.1 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0572 |
| Residual factor for significantly intense reflections | 0.0474 |
| Weighted residual factors for significantly intense reflections | 0.1232 |
| Weighted residual factors for all reflections included in the refinement | 0.1292 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.146 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 238438 (current) | 2019-11-24 | cif/ Adding structures of 1555291 via cif-deposit CGI script. |
1555291.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.