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Information card for entry 7217128
Preview
| Coordinates | 7217128.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 8-acety1-1-dimethylaminonaphthalene, 7 |
|---|---|
| Formula | C14 H15 N O |
| Calculated formula | C14 H15 N O |
| SMILES | O=C(c1c2c(N(C)C)cccc2ccc1)C |
| Title of publication | O- vs. N-protonation of 1-dimethylaminonaphthalene-8-ketones: formation of a peri N–C bond or a hydrogen bond to the pi-electron density of a carbonyl group |
| Authors of publication | Mercadal, Nerea; Day, Stephen P.; Jarmyn, Andrew; Pitak, Mateusz B.; Coles, Simon J.; Wilson, Claire; Rees, Gregory J.; Hanna, John V.; Wallis, John D. |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 36 |
| Pages of publication | 8363 |
| a | 8.3814 ± 0.0002 Å |
| b | 10.2345 ± 0.0002 Å |
| c | 13.8672 ± 0.0009 Å |
| α | 90° |
| β | 105.897 ± 0.008° |
| γ | 90° |
| Cell volume | 1144.03 ± 0.09 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0419 |
| Residual factor for significantly intense reflections | 0.0378 |
| Weighted residual factors for significantly intense reflections | 0.0974 |
| Weighted residual factors for all reflections included in the refinement | 0.0998 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7217128.cif |
| 180502 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/71. |
7217128.cif |
| 123411 | 2014-09-08 | cif/ Updating files of 7217128, 7217129, 7217130, 7217131, 7217132, 7217133, 7217134, 7217135, 7217136, 7217137, 7217138, 7217139 Original log message: Adding full bibliography for 7217128--7217139.cif. |
7217128.cif |
| 120473 | 2014-07-16 | cif/ Adding structures of 7217128, 7217129, 7217130, 7217131, 7217132, 7217133, 7217134, 7217135, 7217136, 7217137, 7217138, 7217139 via cif-deposit CGI script. |
7217128.cif |
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Users of the data should acknowledge the original authors of the
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