Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4028966
Preview
| Coordinates | 4028966.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H21 N3 O2 |
|---|---|
| Calculated formula | C16 H21 N3 O2 |
| SMILES | O[C@@H](C)[C@@]1(C)N(n2c(=O)c3c(nc2CC)cccc3)[C@@H]1C.O[C@H](C)[C@]1(C)N(n2c(=O)c3c(nc2CC)cccc3)[C@H]1C |
| Title of publication | Diastereoselective Control Through Hydrogen Bonding in the Aziridination of the Chiral Allylic Alcohols by Acetoxyaminoquinazolinone |
| Authors of publication | Cakici, Murat; Karabuga, Semistan; Kilic, Hamdullah; Ulukanli, Sabri; Şahin, Ertan; Sevin, Fatma |
| Journal of publication | The Journal of Organic Chemistry |
| Year of publication | 2009 |
| Journal volume | 74 |
| Journal issue | 24 |
| Pages of publication | 9452 - 9459 |
| a | 8.2049 ± 0.0002 Å |
| b | 8.9126 ± 0.0001 Å |
| c | 11.0202 ± 0.0001 Å |
| α | 72.415 ± 0.004° |
| β | 87.435 ± 0.004° |
| γ | 85.548 ± 0.005° |
| Cell volume | 765.71 ± 0.03 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.093 |
| Residual factor for significantly intense reflections | 0.0603 |
| Weighted residual factors for significantly intense reflections | 0.1645 |
| Weighted residual factors for all reflections included in the refinement | 0.1907 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4028966.cif |
| 178468 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/89. |
4028966.cif |
| 99162 | 2014-01-30 | cif/ Adding structures of 4028966 via cif-deposit CGI script. |
4028966.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.