Information card for entry 2011560

Structure parameters

• Chemical name: 2-Chloro-3-(4-morpholino)-1,4-naphthoquinone
• Formula: C14 H12 Cl N O3
• Calculated formula: C14 H12 Cl N O3
• SMILES: C1(=O)C(=C(N2CCOCC2)C(=O)c2ccccc12)Cl
• Title of publication: 2-Chloro-3-morpholino-1,4-naphthoquinone
• Authors of publication: Lynch, Daniel E.; McClenaghan, Ian
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 11
• Pages of publication: e537 - e537
• a: 5.0386 ± 0.0001 Å
• b: 10.3948 ± 0.0002 Å
• c: 12.7421 ± 0.0003 Å
• α: 67.2038 ± 0.0012°
• β: 84.4066 ± 0.001°
• γ: 81.2678 ± 0.0012°
• Cell volume: 607.56 ± 0.02 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes