Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4104110
Preview
| Coordinates | 4104110.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H18 Br N O |
|---|---|
| Calculated formula | C13 H18 Br N O |
| SMILES | Brc1ccc([C@@H](N2CCCC2)[C@@H](O)C)cc1 |
| Title of publication | Highly Enantioselective and Diastereoselective Synthesis of Chiral Amino Alcohols by Ruthenium-Catalyzed Asymmetric Hydrogenation of α-Amino Aliphatic Ketones |
| Authors of publication | Jian-Hua Xie; Sheng Liu; Wei-Ling Kong; Wen-Ju Bai; Xiao-Chen Wang; Li-Xin Wang; Qi-Lin Zhou |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Pages of publication | 4222 - 4223 |
| a | 9.1637 ± 0.0012 Å |
| b | 7.3171 ± 0.0008 Å |
| c | 10.012 ± 0.0014 Å |
| α | 90° |
| β | 99.744 ± 0.01° |
| γ | 90° |
| Cell volume | 661.64 ± 0.15 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0601 |
| Residual factor for significantly intense reflections | 0.0273 |
| Weighted residual factors for significantly intense reflections | 0.0509 |
| Weighted residual factors for all reflections included in the refinement | 0.0594 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.861 |
| Diffraction radiation wavelength | 0.7107 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. |
4104110.cif |
| 178787 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/41. |
4104110.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4104110.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4104110.cif |
| 28618 | 2011-10-30 | ../uploads/cif-deposit/cod/cif Adding structures of 4104110 via cif-deposit CGI script. |
4104110.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.