Information card for entry 7109329

Structure parameters

• Formula: C14 H18 N4 O4
• Calculated formula: C14 H18 N4 O4
• SMILES: C1(=O)C[C@@H]2[C@H]([C@@H]1/C=C1\C(=O)N(C(=O)N1C)C)N(C(=O)N2C)C.C1(=O)C[C@H]2[C@@H]([C@H]1/C=C1\C(=O)N(C(=O)N1C)C)N(C(=O)N2C)C
• Title of publication: Synthesis of substituted hydantoins in low melting mixtures
• Authors of publication: Sangram Gore; Kiran Chinthapally; Sundarababu Baskaran; Burkhard Konig
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 5052
• a: 6.6929 ± 0.0003 Å
• b: 9.8842 ± 0.0006 Å
• c: 22.5275 ± 0.0014 Å
• α: 90°
• β: 97.236 ± 0.003°
• γ: 90°
• Cell volume: 1478.41 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0773
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No