Information card for entry 2202885

Structure parameters

• Chemical name: 2-Chloro-3-(3-dimethylaminopropylamino)-1,4-naphthoquinone
• Formula: C15 H17 Cl N2 O2
• Calculated formula: C15 H17 Cl N2 O2
• SMILES: CN(CCCNC1=C(Cl)C(=O)c2c(C1=O)cccc2)C
• Title of publication: 2-Chloro-3-(3-dimethylaminopropylamino)-1,4-naphthoquinone
• Authors of publication: Daniel E. Lynch; Ian McClenaghan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 9
• Pages of publication: o1427 - o1428
• a: 8.0693 ± 0.0008 Å
• b: 13.002 ± 0.001 Å
• c: 13.931 ± 0.002 Å
• α: 90°
• β: 105.623 ± 0.004°
• γ: 90°
• Cell volume: 1407.6 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2654
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1763
• Goodness-of-fit parameter for all reflections included in the refinement: 0.88
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes