Information card for entry 4505886

Structure parameters

• Formula: C16 H21 N3 O3
• Calculated formula: C16 H21 N3 O3
• SMILES: O=C(N)N.O(c1ccc2c(c1)c(ccc2)CCNC(=O)C)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: 9.8643 ± 0.0002 Å
• b: 9.1412 ± 0.0002 Å
• c: 18.1501 ± 0.0004 Å
• α: 90°
• β: 103.47 ± 0.002°
• γ: 90°
• Cell volume: 1591.6 ± 0.06 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No