Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7112730
Preview
| Coordinates | 7112730.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H20 N2 O5 |
|---|---|
| Calculated formula | C18 H20 N2 O5 |
| SMILES | [C@@H]1(C[C@@H]([C@@H](CO)O1)O)c1ccc(nc1)NC(=O)COc1ccccc1 |
| Title of publication | 2′-Substituted 2-amino-3-methylpyridine ribonucleosides in triplex-forming oligonucleotides: triplex stability is determined by chemical environment |
| Authors of publication | Lou, Chenguang; Xiao, Qiang; Tailor, Radha R.; Ben Gaied, Nouha; Gale, Nittaya; Light, Mark E.; Fox, Keith R.; Brown, Tom |
| Journal of publication | MedChemComm |
| Year of publication | 2011 |
| Journal volume | 2 |
| Journal issue | 6 |
| Pages of publication | 550 |
| a | 10.1283 ± 0.0003 Å |
| b | 8.5022 ± 0.0003 Å |
| c | 11.0211 ± 0.0004 Å |
| α | 90° |
| β | 117.159 ± 0.001° |
| γ | 90° |
| Cell volume | 844.42 ± 0.05 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0515 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1109 |
| Weighted residual factors for all reflections included in the refinement | 0.1152 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.914 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7112730.cif |
| 180241 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/27. |
7112730.cif |
| 171494 | 2015-12-14 | cod/ (antanas@echidna.ibt.lt) Removing publication details from _chemical_name_systematic and _chemical_name_common tag values in multiple entries. |
7112730.cif |
| 111972 | 2014-04-28 | cif/ Adding structures of 7112730, 7112731 via cif-deposit CGI script. |
7112730.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.