Information card for entry 4500007

Structure parameters

• Formula: C19 H20 N2 O3
• Calculated formula: C19 H20 N2 O3
• SMILES: O=C(N1c2c(cccc2)C=Cc2c1cccc2)N.O=C(O)CCC
• Title of publication: Crystal Engineering of the Composition of Pharmaceutical Phases: Multiple-Component Crystalline Solids Involving Carbamazepine
• Authors of publication: Scott G. Fleischman; Srinivasan S. Kuduva; Jennifer A. McMahon; Brian Moulton; Rosa D. Bailey Walsh; Naír Rodríguez-Hornedo; Michael J. Zaworotko
• Journal of publication: Crystal Growth & Design
• Year of publication: 2003
• Journal volume: 3
• Journal issue: 6
• Pages of publication: 909 - 919
• a: 9.1567 ± 0.0012 Å
• b: 10.1745 ± 0.0013 Å
• c: 10.5116 ± 0.0014 Å
• α: 72.85 ± 0.002°
• β: 70.288 ± 0.002°
• γ: 67.269 ± 0.002°
• Cell volume: 834.91 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0678
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No