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Information card for entry 1557986
Preview
Coordinates | 1557986.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | L-Proline 2,5-Dihydroxybenzoic Acid (1/1) |
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Formula | C12 H15 N O6 |
Calculated formula | C12 H15 N O6 |
SMILES | OC(=O)c1c(O)ccc(O)c1.[O-]C(=O)[C@H]1[NH2+]CCC1 |
Title of publication | L-Proline 2,5-Dihydroxybenzoic Acid (1/1): A Zwitterion Co-crystal |
Authors of publication | Aakeroy, Christer B.; Bahra, Gurmit S.; Brown, Chris R.; Hitchcock, Peter B.; Patell, Yasmin; Seddon, Kenneth R. |
Journal of publication | Acta Chemica Scandinavica |
Year of publication | 1995 |
Journal volume | 49 |
Pages of publication | 762 - 767 |
a | 5.896 ± 0.002 Å |
b | 11.486 ± 0.001 Å |
c | 18.016 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1220.1 ± 0.5 Å3 |
Ambient diffraction temperature | 130 K |
Number of distinct elements | 4 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for significantly intense reflections | 0.039 |
Weighted residual factors for significantly intense reflections | 0.044 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
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251394 (current) | 2020-05-02 | cif/ Adding structures of 1557986 via cif-deposit CGI script. |
1557986.cif |
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