Information card for entry 7154137

Structure parameters

• Common name: 2
• Chemical name: methyl 2-((2-benzamido-6-(2,5-dimethoxybenzamido)phenyl)ethynyl)benzoate
• Formula: C32 H26 N2 O6
• Calculated formula: C32 H26 N2 O6
• SMILES: O(c1c(cc(OC)cc1)C(=O)Nc1c(c(NC(=O)c2ccccc2)ccc1)C#Cc1c(C(=O)OC)cccc1)C
• Title of publication: Remote conformational control of a molecular switch via methylation and deprotonation.
• Authors of publication: Knipe, Peter C.; Jones, Ian M.; Thompson, Sam; Hamilton, Andrew D.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 46
• Pages of publication: 9384
• a: 13.3524 ± 0.0001 Å
• b: 9.2448 ± 0.0001 Å
• c: 21.2654 ± 0.0002 Å
• α: 90°
• β: 91.8315 ± 0.0008°
• γ: 90°
• Cell volume: 2623.67 ± 0.04 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for all reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.049
• Weighted residual factors for all reflections included in the refinement: 0.0496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2313
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No