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Information card for entry 7242943
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| Coordinates | 7242943.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2-hydroxy-1,1-dimethyl-5,6-diphenyl-1,2-dihydrobenzo[cd]indol-1-ium monomalonate, |
|---|---|
| Formula | C28 H25 N O5 |
| Calculated formula | C28 H25 N O5 |
| SMILES | OC1[N+](c2ccc(c3c(ccc1c23)c1ccccc1)c1ccccc1)(C)C.O=C([O-])CC(=O)O |
| 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 | 6.0395 ± 0.0003 Å |
| b | 13.8019 ± 0.0008 Å |
| c | 14.6137 ± 0.0009 Å |
| α | 67.4 ± 0.005° |
| β | 86.108 ± 0.004° |
| γ | 81.742 ± 0.004° |
| Cell volume | 1112.84 ± 0.12 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 | 0.1127 |
| Residual factor for significantly intense reflections | 0.0644 |
| Weighted residual factors for significantly intense reflections | 0.1326 |
| Weighted residual factors for all reflections included in the refinement | 0.1563 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| 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. |
7242943.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. |
7242943.cif |
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Users of the data should acknowledge the original authors of the
structural data.