Information card for entry 2021019

Structure parameters

• Chemical name: (4<i>R</i>,4a<i>S</i>,7a<i>R</i>,12b<i>S</i>)-3-Cyclopropylmethyl-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1<i>H</i>-4,12-methanobenzofuro[3,2-<i>e</i>]isoquinolin-7-one diethyl ether hemisolvate
• Formula: C44 H56 N2 O9
• Calculated formula: C44 H56 N2 O9
• Title of publication: New solvates of the drug naltrexone: protonation, conformation and interplay of synthons
• Authors of publication: Gonçalves, Karolina de Oliveira; Ribeiro, Leandro; de Oliveira, Cecilia Maria Alves; Carvalho, Jesiel Freitas; Martins, Felipe T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 3
• a: 12.5992 ± 0.0002 Å
• b: 13.1093 ± 0.0003 Å
• c: 26.6586 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4403.11 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0931
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.1927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes