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Information card for entry 7225706
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Coordinates | 7225706.cif |
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Original paper (by DOI) | HTML |
Chemical name | (S)-(+)-2-(1,5,3-dithiazepan-3-yl)-3-hydroxypropanoic acid |
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Formula | C7 H13 N O3 S2 |
Calculated formula | C7 H13 N O3 S2 |
SMILES | S1CN([C@H](C(=O)O)CO)CSCC1 |
Title of publication | Intermolecular interactions and chiral crystallization effects in (1,5,3-dithiazepan-3-yl)-alkanoic acids |
Authors of publication | Tulyabaev, Arthur R.; Mescheryakova, Ekaterina S.; Khabibullina, Guzel R.; Khalilov, Leonard M. |
Journal of publication | CrystEngComm |
Year of publication | 2016 |
Journal volume | 18 |
Journal issue | 30 |
Pages of publication | 5686 |
a | 6.8616 ± 0.0011 Å |
b | 8.8688 ± 0.0008 Å |
c | 8.9458 ± 0.001 Å |
α | 66.923 ± 0.01° |
β | 70.122 ± 0.013° |
γ | 85.373 ± 0.01° |
Cell volume | 470.12 ± 0.12 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 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 | 0.0524 |
Residual factor for significantly intense reflections | 0.0467 |
Weighted residual factors for significantly intense reflections | 0.1122 |
Weighted residual factors for all reflections included in the refinement | 0.1182 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.864 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7225706.html
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