Information card for entry 2312483

Structure parameters

• Chemical name: Diethyl <i>N</i>,<i>N</i>'-(1,3-phenylene)dicarbamate
• Formula: C12 H16 N2 O4
• Calculated formula: C12 H16 N2 O4
• Title of publication: Molecular structure and selective theophylline complexation by conformational change of diethyl N,N'-(1,3-phenylene)dicarbamate.
• Authors of publication: González-González, Juan Saulo; Martínez-Santos, Alfonso; Emparán-Legaspi, María José; Pineda-Contreras, Armando; Martínez-Martínez, Francisco Javier; Flores-Alamo, Marcos; García-Ortega, Hector
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2024
• Journal volume: 80
• Journal issue: 6
• a: 11.1312 ± 0.0013 Å
• b: 11.1312 ± 0.0013 Å
• c: 10.894 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1349.8 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No