Information card for entry 7155507

Structure parameters

• Formula: C17 H12 N2 O3
• Calculated formula: C17 H12 N2 O3
• SMILES: c1ccc(cc1)NC1=C(C(=O)C(=O)C1=O)Nc1ccccc1
• Title of publication: Croconamides: a new dual hydrogen bond donating motif for anion recognition and organocatalysis.
• Authors of publication: Jeppesen, Anne; Nielsen, Bjarne E.; Larsen, Dennis; Akselsen, Olivia M.; Sølling, Theis I; Brock-Nannestad, Theis; Pittelkow, Michael
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 13
• Pages of publication: 2784 - 2790
• a: 25.356 ± 0.003 Å
• b: 6.9395 ± 0.0009 Å
• c: 7.4967 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1319.1 ± 0.3 ų
• Cell temperature: 123.15 K
• Ambient diffraction temperature: 123.15 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1037
• Residual factor for significantly intense reflections: 0.0898
• Weighted residual factors for significantly intense reflections: 0.2118
• Weighted residual factors for all reflections included in the refinement: 0.2207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No