Information card for entry 4328133

Structure parameters

• Formula: C24 H21 N3 O3 S
• Calculated formula: C24 H21 N3 O3 S
• SMILES: n1c(ccc2cccc(O)c12)C1Nc2ccccc2CN1S(=O)(=O)c1ccc(C)cc1
• Title of publication: Metal-Assisted Ring-Closing/Opening Process of a Chiral Tetrahydroquinazoline
• Authors of publication: Ana M. García-Deibe; Jesús Sanmartín-Matalobos; Concepción González-Bello; Emilio Lence; Cristina Portela-García; Luis Martínez-Rodríguez; Matilde Fondo
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 1278 - 1293
• a: 17.6928 ± 0.0009 Å
• b: 14.2748 ± 0.0009 Å
• c: 8.0082 ± 0.0005 Å
• α: 90°
• β: 101.893 ± 0.003°
• γ: 90°
• Cell volume: 1979.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0662
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No