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Information card for entry 7217128
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Coordinates | 7217128.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 8-acety1-1-dimethylaminonaphthalene, 7 |
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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 |
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