Information card for entry 7109328

Structure parameters

• Formula: C17 H19 N5 O3
• Calculated formula: C17 H19 N5 O3
• SMILES: c1(ccc(cc1)[C@@H]1[C@@H]([C@H]2C(=O)N(C(=O)N2C)C)N(C(=O)N1C)C)C#N.c1(ccc(cc1)[C@H]1[C@H]([C@@H]2C(=O)N(C(=O)N2C)C)N(C(=O)N1C)C)C#N
• 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: 10.2755 ± 0.0005 Å
• b: 18.015 ± 0.0009 Å
• c: 10.88 ± 0.0006 Å
• α: 90°
• β: 116.623 ± 0.002°
• γ: 90°
• Cell volume: 1800.49 ± 0.16 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0818
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No