Information card for entry 7154138

Structure parameters

• Common name: Compound 3
• Chemical name: methyl 2-((2-benzamido-6-(2-hydroxy-5-methoxybenzamido)phenyl)ethynyl)benzoate
• Formula: C31 H24 N2 O6
• Calculated formula: C31 H24 N2 O6
• SMILES: c1(C#Cc2ccccc2C(=O)OC)c(NC(=O)c2ccccc2)cccc1NC(=O)c1c(O)ccc(OC)c1
• 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: 11.2591 ± 0.0007 Å
• b: 24.5888 ± 0.0004 Å
• c: 9.3566 ± 0.0001 Å
• α: 90°
• β: 108.437 ± 0.008°
• γ: 90°
• Cell volume: 2457.4 ± 0.2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Ambient diffracton pressure: 100 kPa
• Number of distinct elements: 4
• 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: 0.0345
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No