Information card for entry 7225044

Structure parameters

• Chemical name: agomelatine hydriodide trihydrate
• Formula: C15 H24 I N O5
• Calculated formula: C15 H24 I N O5
• SMILES: [I-].O.O(C)c1cc2c(cc1)cccc2CC/[NH+]=C(O)/C.O.O
• Title of publication: Iodine salts of the pharmaceutical compound agomelatine: the effect of the symmetric H-bond on amide protonation
• Authors of publication: Skořepová, Eliška; Hušák, Michal; Ridvan, Luděk; Tkadlecová, Marcela; Havlíček, Jaroslav; Dušek, Michal
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 24
• Pages of publication: 4518
• a: 13.5939 ± 0.0011 Å
• b: 7.2782 ± 0.0005 Å
• c: 19.7522 ± 0.0016 Å
• α: 90°
• β: 109.567 ± 0.009°
• γ: 90°
• Cell volume: 1841.4 ± 0.3 ų
• Cell temperature: 301 K
• Ambient diffraction temperature: 301 K
• Ambient diffracton pressure: 100 kPa
• Number of distinct elements: 5
• 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: 0.0793
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for all reflections: 0.1356
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9748
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No