Information card for entry 8101921

Structure parameters

• Chemical name: Theophylline-7-acetic acid
• Formula: C9 H10 N4 O4
• Calculated formula: C9 H10 N4 O4
• SMILES: O=C1N(C(=O)c2n(cnc2N1C)CC(=O)O)C
• Title of publication: Crystal structure of theophylline-7-acetic acid, C~9~H~10~N~4~O~4~
• Authors of publication: Zhang, L.-J.; Liu, M.-C.; Ding, J.-C.; Wu, H.-Y.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2006
• Journal volume: 221
• Journal issue: 1
• Pages of publication: 59 - 60
• a: 9.5418 ± 0.0011 Å
• b: 7.2415 ± 0.0009 Å
• c: 14.4455 ± 0.0017 Å
• α: 90°
• β: 98.657 ± 0.002°
• γ: 90°
• Cell volume: 986.8 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No