Information card for entry 7155901

Structure parameters

• Formula: C30 H22 N2 O4
• Calculated formula: C30 H22 N2 O4
• SMILES: O=C(Nc1c(c(NC(=O)c2ccccc2)ccc1)C#Cc1ccccc1C(=O)OC)c1ccccc1
• Title of publication: Unpicking the determinants of amide NH••O=C hydrogen bond strength with diphenylacetylene molecular balances
• Authors of publication: Luccarelli, James; Jones, Ian M.; Thompson, Sam; Hamilton, Andrew D.
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 12.0339 ± 0.0012 Å
• b: 12.2457 ± 0.0012 Å
• c: 8.4183 ± 0.0008 Å
• α: 90°
• β: 107.164 ± 0.0019°
• γ: 90°
• Cell volume: 1185.3 ± 0.2 ų
• Cell temperature: 223.1 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No