Information card for entry 2004213

Structure parameters

• Formula: C23 H33 N7 O4
• Calculated formula: C23 H33 N7 O4
• SMILES: N1(C)C(=O)N(C)c2nc(n(c2C1=O)CC(O)CN1CCN(CC1)CCO)NCc1ccccc1
• Title of publication: 8-Benzylamino-7-{2-hydroxy-3-[4-(2-hydroxyethyl)-1-piperazinyl]propyl}theophylline
• Authors of publication: Karczmarzyk, Z.; Karolak-Wojciechowska, J.; Pawlowski, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 12
• Pages of publication: 2610 - 2612
• a: 9.511 ± 0.001 Å
• b: 11.716 ± 0.001 Å
• c: 12.138 ± 0.002 Å
• α: 67.68 ± 0.02°
• β: 73.19 ± 0.02°
• γ: 73.45 ± 0.02°
• Cell volume: 1174.1 ± 0.3 ų
• Cell temperature: 293 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 significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.061
• Goodness-of-fit parameter for significantly intense reflections: 1.98
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No