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Information card for entry 7240059
Preview
Coordinates | 7240059.cif |
---|---|
Original paper (by DOI) | HTML |
External links | PubChem |
Formula | C16 H17 N O4 |
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Calculated formula | C16 H17 N O4 |
SMILES | C(c1ccccc1)(CC(=O)[O-])C(=O)O.[NH3+]c1ccccc1 |
Title of publication | Systematic comparison of racemic and enantiopure multicomponent crystals of phenylsuccinic acid—the role of chirality |
Authors of publication | Odounga Odounga, Jean-Eudes; Báthori, Nikoletta B. |
Journal of publication | CrystEngComm |
Year of publication | 2020 |
a | 9.531 ± 0.0019 Å |
b | 8.303 ± 0.0017 Å |
c | 9.885 ± 0.002 Å |
α | 90° |
β | 111.82 ± 0.03° |
γ | 90° |
Cell volume | 726.2 ± 0.3 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 4 |
Space group number | 7 |
Hermann-Mauguin space group symbol | P 1 n 1 |
Hall space group symbol | P -2yac |
Residual factor for all reflections | 0.05 |
Residual factor for significantly intense reflections | 0.0392 |
Weighted residual factors for significantly intense reflections | 0.081 |
Weighted residual factors for all reflections included in the refinement | 0.0862 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.992 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7240059.cif |
249106 | 2020-03-06 | cif/ Adding structures of 7240054, 7240055, 7240056, 7240057, 7240058, 7240059, 7240060, 7240061, 7240062, 7240063, 7240064 via cif-deposit CGI script. |
7240059.cif |
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Users of the data should acknowledge the original authors of the
structural data.