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Information card for entry 7242931
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| Coordinates | 7242931.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | methyl (E)-2-cyano-3-(6-(dimethylamino)-1,2-dihydroacenaphthylen-5-yl)propenoate, |
|---|---|
| Formula | C19 H18 N2 O2 |
| Calculated formula | C19 H18 N2 O2 |
| SMILES | O=C(OC)/C(=C/c1ccc2c3c(ccc(N(C)C)c13)CC2)C#N |
| Title of publication | Interaction, bond formation or reaction between a dimethylamino group and an adjacent alkene or aldehyde group in aromatic systems controlled by remote molecular constraints |
| Authors of publication | Bristow, Jonathan C.; Cliff, Stacey V. A.; Yang, Songjie; Wallis, John D. |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 25 |
| Pages of publication | 4500 - 4512 |
| a | 8.7457 ± 0.0005 Å |
| b | 9.3638 ± 0.0007 Å |
| c | 11.2739 ± 0.0007 Å |
| α | 108.887 ± 0.006° |
| β | 91.171 ± 0.005° |
| γ | 113.671 ± 0.006° |
| Cell volume | 787.91 ± 0.11 Å3 |
| Cell temperature | 150.01 ± 0.1 K |
| Ambient diffraction temperature | 150.01 ± 0.1 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 | 0.0683 |
| Residual factor for significantly intense reflections | 0.0506 |
| Weighted residual factors for significantly intense reflections | 0.1229 |
| Weighted residual factors for all reflections included in the refinement | 0.136 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267127 (current) | 2021-07-05 | cif/ Updating files of 7242927, 7242928, 7242929, 7242930, 7242931, 7242932, 7242933, 7242934, 7242935, 7242936, 7242937, 7242938, 7242939, 7242940, 7242941, 7242942, 7242943, 7242944 Original log message: Adding full bibliography for 7242927--7242944.cif. |
7242931.cif |
| 265568 | 2021-05-28 | cif/ Adding structures of 7242927, 7242928, 7242929, 7242930, 7242931, 7242932, 7242933, 7242934, 7242935, 7242936, 7242937, 7242938, 7242939, 7242940, 7242941, 7242942, 7242943, 7242944 via cif-deposit CGI script. |
7242931.cif |
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Users of the data should acknowledge the original authors of the
structural data.