Information card for entry 2212565

Structure parameters

• Common name: aja0701
• Chemical name: 2-(Cyclohexylamino)-1,4-naphthoquinone
• Formula: C16 H17 N O2
• Calculated formula: C16 H17 N O2
• SMILES: C1=C(C(=O)c2c(C1=O)cccc2)NC1CCCCC1
• Title of publication: 2-(Cyclohexylamino)-1,4-naphthoquinone
• Authors of publication: Knight, James C.; Tatchell, Thomas; Fallis, Ian A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1226 - o1227
• a: 10.3204 ± 0.0003 Å
• b: 6.338 ± 0.0002 Å
• c: 18.9664 ± 0.0007 Å
• α: 90°
• β: 96.179 ± 0.001°
• γ: 90°
• Cell volume: 1233.4 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0767
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No