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Information card for entry 2243930
Preview
Coordinates | 2243930.cif |
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Structure factors | 2243930.hkl |
Original IUCr paper | HTML |
Chemical name | 1-[<i>N</i>-(4-methylphenyl)-<i>N</i>-(methylsulfonyl)alanyl]piperidine-4-carboxylic acid |
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Formula | C17 H24 N2 O5 S |
Calculated formula | C17 H24 N2 O5 S |
SMILES | S(=O)(=O)(N(C(C(=O)N1CCC(CC1)C(=O)O)C)c1ccc(cc1)C)C |
Title of publication | Crystal structures of two alanylpiperidine analogues |
Authors of publication | Mambourg, Kalina; Tumanov, Nikolay; Henon, Gilles; Lanners, Steve; Garcia-Ladona, Javier; Wouters, Johan |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2021 |
Journal volume | 77 |
Journal issue | 11 |
a | 12.1013 ± 0.0002 Å |
b | 12.3092 ± 0.0002 Å |
c | 12.4348 ± 0.0003 Å |
α | 90° |
β | 100.546 ± 0.002° |
γ | 90° |
Cell volume | 1820.97 ± 0.06 Å3 |
Cell temperature | 295 ± 2 K |
Ambient diffraction temperature | 295 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0615 |
Residual factor for significantly intense reflections | 0.0429 |
Weighted residual factors for significantly intense reflections | 0.113 |
Weighted residual factors for all reflections included in the refinement | 0.1256 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
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269933 (current) | 2021-10-14 | cif/ hkl/ Adding structures of 2243929, 2243930 via cif-deposit CGI script. |
2243930.cif 2243930.hkl |
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Users of the data should acknowledge the original authors of the
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