Information card for entry 4509155

Structure parameters

• Formula: C14 H18 N2 O2
• Calculated formula: C14 H18 N2 O2
• SMILES: c1(O)ccc(cc1)O.c1(C)nc(C)c(C)nc1C
• Title of publication: Synthesis and Structural Characterization of Cocrystals and Pharmaceutical Cocrystals: Mechanochemistry vs Slow Evaporation from Solution
• Authors of publication: Weyna, David R.; Shattock, Tanise; Vishweshwar, Peddy; Zaworotko, Michael J.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 2
• Pages of publication: 1106
• a: 7.566 ± 0.002 Å
• b: 9.218 ± 0.002 Å
• c: 10.001 ± 0.003 Å
• α: 90°
• β: 111.328 ± 0.005°
• γ: 90°
• Cell volume: 649.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No