Information card for entry 2242797

Structure parameters

• Common name: 4-adamantylamine-1,2-naphthoquinone
• Chemical name: 4-[(Adamantan-1-yl)amino]naphthalene-1,2-dione
• Formula: C20 H21 N O2
• Calculated formula: C20 H21 N O2
• SMILES: O=C1C=C(NC23CC4CC(CC(C3)C4)C2)c2ccccc2C1=O
• Title of publication: Crystal structure of 4-[(adamantan-1-yl)amino]naphthalene-1,2-dione
• Authors of publication: Lamoureux, Guy; Alvarado-Rojas, Mónica; Pineda, Leslie W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 1
• Pages of publication: 99 - 102
• a: 12.8487 ± 0.0005 Å
• b: 10.8187 ± 0.0004 Å
• c: 11.8469 ± 0.0005 Å
• α: 90°
• β: 112.248 ± 0.001°
• γ: 90°
• Cell volume: 1524.2 ± 0.1 ų
• 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0956
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes