Information card for entry 7213372

Structure parameters

• Formula: C16 H11 N O S
• Calculated formula: C16 H11 N O S
• SMILES: Nc1c2sccc2cc2Cc3ccccc3C(=O)c12
• Title of publication: Investigation of the reaction of 2-bromo-1-naphthol with arylacetonitriles and LiTMP: facile synthesis of 3-arylmethyl-1-hydroxynaphthalene-2-carbonitriles
• Authors of publication: Tandel, Sagun; Wang, Anlai; Zhang, Hongming; Yousuf, Pervaiz; Biehl, Edward R.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 18
• Pages of publication: 3149
• a: 7.131 ± 0.001 Å
• b: 12.598 ± 0.002 Å
• c: 13.699 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1230.7 ± 0.3 ų
• Cell temperature: 228 ± 2 K
• Ambient diffraction temperature: 228 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for all reflections: 0.0897
• Weighted residual factors for significantly intense reflections: 0.0769
• Goodness-of-fit parameter for all reflections: 1.04
• Goodness-of-fit parameter for significantly intense reflections: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No