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Information card for entry 4107940
Preview
Coordinates | 4107940.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 2-Acetamido-2-deoxyglucosylchloroacetamide monohydrate |
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Chemical name | N-(2-Acetamido-2-deoxy-beta-D-glucopyranosyl)chloroacetamide monohydrate |
Formula | C10 H19 Cl N2 O7 |
Calculated formula | C10 H19 Cl N2 O7 |
SMILES | C(=O)(C)N[C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)NC(=O)CCl.O |
Title of publication | Conformational Preferences of the Aglycon Moiety in Models and Analogs of GlcNAc-Asn Linkage: Crystal Structures and ab Initio Quantum Chemical Calculations of N-(β-d-Glycopyranosyl)haloacetamides |
Authors of publication | Mohamed Mohamed Naseer Ali; Udayanath Aich; Babu Varghese; Anne Imberty |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2008 |
Journal volume | 130 |
Pages of publication | 8317 - 8325 |
a | 4.919 ± 0.003 Å |
b | 7.856 ± 0.008 Å |
c | 18.784 ± 0.007 Å |
α | 90° |
β | 91.27 ± 0.04° |
γ | 90° |
Cell volume | 725.7 ± 0.9 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 | 0.0803 |
Residual factor for significantly intense reflections | 0.0512 |
Weighted residual factors for significantly intense reflections | 0.1377 |
Weighted residual factors for all reflections included in the refinement | 0.1842 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.129 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4107940.html
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