Information card for entry 7220217

Structure parameters

• Formula: C17 H13 N O2
• Calculated formula: C17 H13 N O2
• SMILES: O=C1C(=CC(=O)c2c1cccc2)NCc1ccccc1
• 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: 10.8597 ± 0.0013 Å
• b: 24.115 ± 0.004 Å
• c: 5.0303 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1317.3 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1178
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No