Information card for entry 7220216

Structure parameters

• Formula: C17 H12 Cl N O2
• Calculated formula: C17 H12 Cl N O2
• SMILES: ClC1=C(NCc2ccccc2)C(=O)c2ccccc2C1=O
• 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: 10.2681 ± 0.0004 Å
• b: 7.7447 ± 0.0003 Å
• c: 17.5818 ± 0.0009 Å
• α: 90°
• β: 93.836 ± 0.004°
• γ: 90°
• Cell volume: 1395.03 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0576
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No