Information card for entry 7151088

Structure parameters

• Formula: C28 H34 Cl2 N2 O4
• Calculated formula: C28 H34 Cl2 N2 O4
• SMILES: Clc1cc(c(NC(=O)c2cc(ccc2)C(=O)Nc2c(cc(Cl)cc2C)C)c(c1)C)C.CCO.OCC
• Title of publication: Substituent effects on aromatic stacking interactions.
• Authors of publication: Cockroft, Scott L.; Perkins, Julie; Zonta, Cristiano; Adams, Harry; Spey, Sharon E.; Low, Caroline M. R.; Vinter, Jeremy G.; Lawson, Kevin R.; Urch, Christopher J.; Hunter, Christopher A.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2007
• Journal volume: 5
• Journal issue: 7
• Pages of publication: 1062 - 1080
• a: 15.436 ± 0.008 Å
• b: 11.833 ± 0.006 Å
• c: 16.617 ± 0.009 Å
• α: 90°
• β: 111.728 ± 0.009°
• γ: 90°
• Cell volume: 2820 ± 3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2092
• Residual factor for significantly intense reflections: 0.095
• Weighted residual factors for significantly intense reflections: 0.2357
• Weighted residual factors for all reflections included in the refinement: 0.2908
• Goodness-of-fit parameter for all reflections included in the refinement: 0.866
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No