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Information card for entry 7217129
Preview
Coordinates | 7217129.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 1-dimethylamino-8-isopropylnaphthalene 8 |
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Formula | C16 H19 N O |
Calculated formula | C16 H19 N O |
SMILES | O=C(c1cccc2cccc(N(C)C)c12)C(C)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 | 9.37 ± 0.02 Å |
b | 9.34 ± 0.02 Å |
c | 15.72 ± 0.04 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1376 ± 5 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.0492 |
Residual factor for significantly intense reflections | 0.0476 |
Weighted residual factors for significantly intense reflections | 0.1335 |
Weighted residual factors for all reflections included in the refinement | 0.1347 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.214 |
Diffraction radiation wavelength | 0.6889 Å |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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