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Information card for entry 7217996
Preview
Coordinates | 7217996.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H28 N2 O8 |
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Calculated formula | C18 H28 N2 O8 |
SMILES | O.O.O=C(c1ccc(cc1)C(=O)N[C@H](C(=O)O)C(C)C)N[C@@H](C(=O)O)C(C)C |
Title of publication | Crystal structures and hydrogen bond analysis of five amino acid conjugates of terephthalic and benzene-1,2,3-tricarboxylic acids |
Authors of publication | Karmakar, Anirban; Oliver, Clive L.; Platero-Prats, Ana E.; Laurila, Elina; Öhrström, Lars |
Journal of publication | CrystEngComm |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 35 |
Pages of publication | 8243 |
a | 10.5665 ± 0.001 Å |
b | 7.6596 ± 0.0007 Å |
c | 12.8714 ± 0.0011 Å |
α | 90° |
β | 106.949 ± 0.002° |
γ | 90° |
Cell volume | 996.5 ± 0.16 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 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 | 0.1041 |
Residual factor for significantly intense reflections | 0.0816 |
Weighted residual factors for significantly intense reflections | 0.2045 |
Weighted residual factors for all reflections included in the refinement | 0.2254 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Duplicate of | 7216180 |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7217996.html
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Users of the data should acknowledge the original authors of the
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