Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2021618
Preview
Coordinates | 2021618.cif |
---|---|
Structure factors | 2021618.hkl |
Original IUCr paper | HTML |
Chemical name | Methyl α-<i>D</i>-mannopyranosyl-(1-3)-2-<i>O</i>-Acetyl-β-<i>D</i>-mannopyranoside monohydrate |
---|---|
Formula | C15 H28 O13 |
Calculated formula | C15 H28 O13 |
SMILES | O([C@@H]1O[C@@H]([C@@H](O)[C@@H]([C@@H]1OC(=O)C)O[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)CO)CO)C.O |
Title of publication | Conformational analysis of the disaccharide methyl α-D-mannopyranosyl-(1→3)-2-O-acetyl-β-D-mannopyranoside monohydrate |
Authors of publication | Zhang, Wenhui; Wu, Qingquan; Oliver, Allen G.; Serianni, Anthony S. |
Journal of publication | Acta Crystallographica Section C Structural Chemistry |
Year of publication | 2019 |
Journal volume | 75 |
Journal issue | 6 |
a | 7.8682 ± 0.0003 Å |
b | 7.8682 ± 0.0003 Å |
c | 52.555 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 120° |
Cell volume | 2817.7 ± 0.2 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 3 |
Space group number | 170 |
Hermann-Mauguin space group symbol | P 65 |
Hall space group symbol | P 65 |
Residual factor for all reflections | 0.0217 |
Residual factor for significantly intense reflections | 0.0217 |
Weighted residual factors for significantly intense reflections | 0.0576 |
Weighted residual factors for all reflections included in the refinement | 0.0576 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
215170 (current) | 2019-05-15 | cif/ hkl/ Adding structures of 2021618 via cif-deposit CGI script. |
2021618.cif 2021618.hkl |
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.