Information card for entry 7157973

Structure parameters

• Formula: C27.5 H23 Cl N2 O2
• Calculated formula: C27.5 H23 Cl N2 O2
• SMILES: ClCCl.N1(NC(=C([C@H](c2c3ccccc3ccc2O)c2ccccc2)C1=O)C)c1ccccc1
• Title of publication: Squaramide-catalysed asymmetric Friedel-Crafts alkylation of naphthol and unsaturated pyrazolones.
• Authors of publication: Wei, Ran; Gao, Li; Li, Gaihui; Tang, Li; Zhang, Guoshun; Zheng, Feilang; Song, Heng; Li, Qingshan; Ban, Shurong
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 15
• Pages of publication: 3370 - 3373
• a: 15.2574 ± 0.0002 Å
• b: 8.055 ± 0.0001 Å
• c: 18.4264 ± 0.0004 Å
• α: 90°
• β: 96.396 ± 0.002°
• γ: 90°
• Cell volume: 2250.48 ± 0.06 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0711
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1605
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No