Information card for entry 4505888

Structure parameters

• Formula: C21 H23 N3 O3
• Calculated formula: C21 H23 N3 O3
• SMILES: O=C(c1ccncc1)N.O=C(NCCc1c2cc(OC)ccc2ccc1)C
• Title of publication: Improving the Solubility of Agomelatine via Cocrystals
• Authors of publication: Yan, Yan; Chen, Jia-Mei; Geng, Na; Lu, Tong-Bu
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 2226
• a: 7.9754 ± 0.0001 Å
• b: 8.9243 ± 0.0002 Å
• c: 27.785 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1977.59 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No