Information card for entry 4022976

Structure parameters

• Formula: C17 H21 N3 O6
• Calculated formula: C17 H21 N3 O6
• SMILES: O=C1N(C(=O)N(C(=O)C1(C)[C@H]([C@H](N(=O)=O)C)c1ccc(OC)cc1)C)C.O=C1N(C(=O)N(C(=O)C1(C)[C@@H]([C@@H](N(=O)=O)C)c1ccc(OC)cc1)C)C
• Title of publication: Electrophilicity of 5-Benzylidene-1,3-dimethylbarbituric and -thiobarbituric Acids
• Authors of publication: Florian Seeliger; Stefan T. A. Berger; Grygoriy Y. Remennikov; Kurt Polborn; Herbert Mayr
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 9170 - 9180
• a: 8.3157 ± 0.001 Å
• b: 9.2369 ± 0.0014 Å
• c: 12.748 ± 0.002 Å
• α: 80.999 ± 0.012°
• β: 71.729 ± 0.011°
• γ: 75.395 ± 0.012°
• Cell volume: 896.6 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for all reflections: 0.1313
• Weighted residual factors for significantly intense reflections: 0.116
• Goodness-of-fit parameter for all reflections: 1.082
• Goodness-of-fit parameter for significantly intense reflections: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No