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Information card for entry 7054440
Preview
Coordinates | 7054440.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C7 H11 N O3 |
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Calculated formula | C7 H11 N O3 |
SMILES | O=C1CCCCC(C(=O)O)N1 |
Title of publication | Conformational studies on substituted ε-caprolactams by X-ray crystallography and NMR spectroscopy |
Authors of publication | Gruber, Tobias; Thompson, Amber L.; Odell, Barbara; Bombicz, Petra; Schofield, Christopher J. |
Journal of publication | New J. Chem. |
Year of publication | 2014 |
Journal volume | 38 |
Journal issue | 12 |
Pages of publication | 5905 |
a | 10.5713 ± 0.0008 Å |
b | 10.6265 ± 0.0005 Å |
c | 11.0705 ± 0.0007 Å |
α | 72.339 ± 0.005° |
β | 78.005 ± 0.006° |
γ | 80.552 ± 0.005° |
Cell volume | 1152.29 ± 0.13 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0631 |
Residual factor for significantly intense reflections | 0.0583 |
Weighted residual factors for all reflections | 0.1568 |
Weighted residual factors for significantly intense reflections | 0.1518 |
Weighted residual factors for all reflections included in the refinement | 0.1568 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.9925 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7054440.html
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Users of the data should acknowledge the original authors of the
structural data.