Information card for entry 2312484

Structure parameters

• Chemical name: Diethyl <i>N</i>,<i>N</i>'-(1,3-phenylene)dicarbamate–theophylline (1/1)
• Formula: C19 H24 N6 O6
• Calculated formula: C19 H24 N6 O6
• SMILES: c1(cc(ccc1)NC(=O)OCC)NC(=O)OCC.CN1C(=O)N(C)c2c(C1=O)[nH]cn2
• 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: 7.5284 ± 0.0014 Å
• b: 11.2362 ± 0.0018 Å
• c: 12.2606 ± 0.0012 Å
• α: 85.742 ± 0.01°
• β: 76.887 ± 0.012°
• γ: 79.803 ± 0.015°
• Cell volume: 993.5 ± 0.3 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.1109
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1566
• 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