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Information card for entry 2012212
Preview
| Coordinates | 2012212.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | N-[5-(4-Chlorophenyl)furan-2-ylmethyl]-4-methyl-N-prop-2- ynylbenzenesulfonamide |
|---|---|
| Formula | C21 H18 Cl N O3 S |
| Calculated formula | C21 H18 Cl N O3 S |
| SMILES | Clc1ccc(cc1)c1oc(cc1)CN(S(=O)(=O)c1ccc(cc1)C)CC#C |
| Title of publication | Two isomorphous benzenesulfonamide crystal structures determined by intermolecular C—H···O, C—H···π and C—H···Cl interactions |
| Authors of publication | Bats, Jan W.; Frost, Tanja M.; Hashmi, A. Stephen K. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 9 |
| Pages of publication | 1081 - 1083 |
| a | 7.5309 ± 0.0016 Å |
| b | 9.5789 ± 0.0014 Å |
| c | 13.893 ± 0.002 Å |
| α | 80.234 ± 0.009° |
| β | 82.252 ± 0.014° |
| γ | 73.959 ± 0.01° |
| Cell volume | 945.1 ± 0.3 Å3 |
| Cell temperature | 140 ± 2 K |
| Ambient diffraction temperature | 140 ± 2 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 | 0.0771 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for all reflections included in the refinement | 0.1073 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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