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Information card for entry 7218158
Preview
Coordinates | 7218158.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C23 H23 Cl N4 O6 S |
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Calculated formula | C23 H23 Cl N4 O6 S |
SMILES | n1ccc(c2ccncc2)cc1.S(=O)(=O)(N)c1c(cc(NCc2occc2)c(c1)C(=O)O)Cl.OC |
Title of publication | A robust two-dimensional hydrogen-bonded network for the predictable assembly of ternary co-crystals of furosemide |
Authors of publication | Srirambhatla, Vijay K.; Kraft, Arno; Watt, Stephen; Powell, Anthony V. |
Journal of publication | CrystEngComm |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 43 |
Pages of publication | 9979 |
a | 7.3552 ± 0.0009 Å |
b | 9.3457 ± 0.0011 Å |
c | 18.124 ± 0.002 Å |
α | 80.525 ± 0.006° |
β | 82.376 ± 0.006° |
γ | 75.758 ± 0.006° |
Cell volume | 1185.5 ± 0.2 Å3 |
Cell temperature | 293 K |
Ambient diffraction temperature | 293 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0604 |
Residual factor for significantly intense reflections | 0.0417 |
Weighted residual factors for all reflections | 0.0601 |
Weighted residual factors for significantly intense reflections | 0.0447 |
Weighted residual factors for all reflections included in the refinement | 0.0447 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.0771 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7218158.html
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Users of the data should acknowledge the original authors of the
structural data.