Information card for entry 7220215

Structure parameters

• Formula: C16 H11 Cl N2 O2
• Calculated formula: C16 H11 Cl N2 O2
• SMILES: ClC1=C(NCc2ncccc2)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: 5.0576 ± 0.0004 Å
• b: 11.4615 ± 0.0007 Å
• c: 23.3465 ± 0.0011 Å
• α: 90°
• β: 91.898 ± 0.006°
• γ: 90°
• Cell volume: 1352.6 ± 0.15 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: 0.0768
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.174
• Weighted residual factors for all reflections included in the refinement: 0.1858
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No