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Information card for entry 7210398
Preview
Coordinates | 7210398.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | NAC |
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Chemical name | N-acetyl-L-cysteine |
Formula | C5 H9 N O3 S |
Calculated formula | C5 H9 N O3 S |
SMILES | SC[C@H](NC(=O)C)C(=O)O |
Title of publication | A new conformational polymorph of N-acetyl-l-cysteine. The role of S‒H⋯O and C‒H⋯O interactions |
Authors of publication | Kumar, S. Sudalai; Nangia, Ashwini |
Journal of publication | CrystEngComm |
Year of publication | 2013 |
Journal volume | 15 |
Journal issue | 33 |
Pages of publication | 6498 |
a | 5.1041 ± 0.0007 Å |
b | 5.9092 ± 0.0008 Å |
c | 6.5261 ± 0.001 Å |
α | 96.484 ± 0.012° |
β | 103.696 ± 0.013° |
γ | 101.969 ± 0.011° |
Cell volume | 184.34 ± 0.05 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 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 | 0.0532 |
Residual factor for significantly intense reflections | 0.0522 |
Weighted residual factors for significantly intense reflections | 0.1418 |
Weighted residual factors for all reflections included in the refinement | 0.1426 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.105 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
180434 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/03. |
7210398.cif |
87614 | 2013-08-27 | cif/ Adding structures of 7210398, 7210399 via cif-deposit CGI script. |
7210398.cif |
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Users of the data should acknowledge the original authors of the
structural data.