Information card for entry 7217129

Structure parameters

• Chemical name: 1-dimethylamino-8-isopropylnaphthalene 8
• 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 ų
• 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