Information card for entry 7217130

Structure parameters

• Chemical name: 1-dimethylamino-8-(2,2-dimethylpropanoyl)naphthalene 9
• Formula: C17 H21 N O
• Calculated formula: C17 H21 N O
• SMILES: O=C(c1cccc2cccc(N(C)C)c12)C(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: 10.4848 ± 0.0006 Å
• b: 12.0004 ± 0.0007 Å
• c: 12.0396 ± 0.0008 Å
• α: 73.685 ± 0.005°
• β: 85.342 ± 0.006°
• γ: 83.541 ± 0.006°
• Cell volume: 1442.66 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0484
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No