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Information card for entry 1507221
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Coordinates | 1507221.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Common name | NAD+ |
---|---|
Chemical name | beta-Nicotinamide Adenine Dinucleotide |
Formula | C21 H35 N7 O18 P2 |
Calculated formula | C21 H35 N7 O18 P2 |
SMILES | O(P(=O)([O-])OC[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O1)n1c2nc[nH+]c(N)c2nc1)P(=O)([O-])OC[C@@H]1[C@@H](O)[C@@H](O)[C@@H](O1)[n+]1cccc(C(=O)N)c1.O.O.O.O |
Title of publication | Experimental and Theoretical Electron Density Studies in Large Molecules: NAD+, β-Nicotinamide Adenine Dinucleotide |
Authors of publication | Guillot, Benoît; Muzet, Nicolas; Artacho, Emilio; Lecomte, Claude; Jelsch, Christian |
Journal of publication | The Journal of Physical Chemistry B |
Year of publication | 2003 |
Journal volume | 107 |
Journal issue | 34 |
Pages of publication | 9109 |
a | 8.592 ± 0.01 Å |
b | 8.845 ± 0.01 Å |
c | 11.192 ± 0.01 Å |
α | 109.64 ± 0.05° |
β | 90.56 ± 0.05° |
γ | 103.92 ± 0.05° |
Cell volume | 773.7 ± 1.5 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 100 ± 5 K |
Number of distinct elements | 5 |
Space group number | 1 |
Hermann-Mauguin space group symbol | P 1 |
Hall space group symbol | P 1 |
Residual factor for all reflections | 0.0127 |
Residual factor for significantly intense reflections | 0.0123 |
Weighted residual factors for significantly intense reflections | 0.0126 |
Weighted residual factors for all reflections included in the refinement | 0.0127 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
Diffraction radiation wavelength | 0.7107 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/1507221.html
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Users of the data should acknowledge the original authors of the
structural data.