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Information card for entry 1545376
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| Coordinates | 1545376.cif |
|---|---|
| Structure factors | 1545376.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-[(Benzo[<i>d</i>][1,3]dioxol-5-yl)methyl]-3-[4-(pyridin-2-yl)phenyl]-4,5-dihydroisoxazole |
|---|---|
| Formula | C22 H18 N2 O3 |
| Calculated formula | C22 H18 N2 O3 |
| SMILES | O1COc2c1cc(cc2)CC1ON=C(C1)c1ccc(cc1)c1ncccc1 |
| Title of publication | 5-[(Benzo[<i>d</i>][1,3]dioxol-5-yl)methyl]-3-[4-(pyridin-2-yl)phenyl]-4,5-dihydroisoxazole |
| Authors of publication | El-Khatatneh, Nasseem; Vinayaka, A. C.; Chandra; Sadashiva, M. P.; Jeyaseelan, S.; Mahendra, M. |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 2 |
| Pages of publication | x170278 |
| a | 17.548 ± 0.005 Å |
| b | 8.719 ± 0.003 Å |
| c | 12.237 ± 0.004 Å |
| α | 90° |
| β | 108.38 ± 0.009° |
| γ | 90° |
| Cell volume | 1776.8 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0621 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.1171 |
| Weighted residual factors for all reflections included in the refinement | 0.1271 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 192761 (current) | 2017-03-02 | cif/ hkl/ Adding structures of 1545376 via cif-deposit CGI script. |
1545376.cif 1545376.hkl |
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Users of the data should acknowledge the original authors of the
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