Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7230995
Preview
| Coordinates | 7230995.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C6 H12 N2 O3 |
|---|---|
| Calculated formula | C6 H12 N2 O3 |
| Title of publication | Pasteur's tartaramide/malamide quasiracemates: new entries and departures from near inversion symmetry |
| Authors of publication | Pinter, Emily N.; Cantrell, Lee S.; Day, Graeme M.; Wheeler, Kraig A. |
| Journal of publication | CrystEngComm |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 30 |
| Pages of publication | 4213 |
| a | 19.637 ± 0.004 Å |
| b | 4.9347 ± 0.0013 Å |
| c | 8.4645 ± 0.0017 Å |
| α | 90° |
| β | 92.281 ± 0.012° |
| γ | 90° |
| Cell volume | 819.6 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0734 |
| Residual factor for significantly intense reflections | 0.0628 |
| Weighted residual factors for significantly intense reflections | 0.1894 |
| Weighted residual factors for all reflections included in the refinement | 0.2231 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.137 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7230995.cif |
| 229082 | 2019-11-17 | cif/ Updating files of 7230989, 7230990, 7230991, 7230992, 7230993, 7230994, 7230995, 7230996 Original log message: Adding full bibliography for 7230989--7230996.cif. |
7230995.cif |
| 208598 | 2018-06-22 | cif/ Adding structures of 7230989, 7230990, 7230991, 7230992, 7230993, 7230994, 7230995, 7230996 via cif-deposit CGI script. |
7230995.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.