Information card for entry 7220218

Structure parameters

• Formula: C16 H16 Cl N O2
• Calculated formula: C16 H16 Cl N O2
• SMILES: ClC1=C(NC2CCCCC2)C(=O)c2c(C1=O)cccc2
• Title of publication: Identification of unusual C‒Cl•••π contacts in 2-(alkylamino)-3-chloro-1,4-naphthoquinones: Effect of N-substituents on crystal packings, fluorescence, redox and anti-microbial properties
• Authors of publication: Singh, Vinay Kumar; Verma, Sanjay Kumar; Kadu, Rahul Vilasrao; Mobin, Shaikh M.
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 8.1167 ± 0.001 Å
• b: 8.3589 ± 0.001 Å
• c: 10.5321 ± 0.0013 Å
• α: 92.178 ± 0.01°
• β: 104.565 ± 0.011°
• γ: 94.094 ± 0.01°
• Cell volume: 688.68 ± 0.15 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0786
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.1872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0392
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No