Information card for entry 2200149

Structure parameters

• Chemical name: 2-Chloro-3-(4-methylpiperizino)-1,4-naphthoquinone
• Formula: C15 H15 Cl N2 O2
• Calculated formula: C15 H15 Cl N2 O2
• SMILES: C1(=O)C(=C(N2CCN(CC2)C)C(=O)c2ccccc12)Cl
• Title of publication: 2-Chloro-3-(4-methylpiperazino)-1,4-naphthoquinone
• Authors of publication: Lynch, Daniel E.; McClenaghan, Ian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 3
• Pages of publication: o287 - o288
• a: 12.379 ± 0.003 Å
• b: 9.389 ± 0.002 Å
• c: 12.995 ± 0.003 Å
• α: 90°
• β: 116.6 ± 0.03°
• γ: 90°
• Cell volume: 1350.5 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes