Information card for entry 2013745

Structure parameters

• Chemical name: N-(2-Fluoroethyl)-3β-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2α- carboxamide
• Formula: C17 H22 F I N2 O
• Calculated formula: C17 H22 F I N2 O
• SMILES: FCCNC(=O)[C@H]1[C@H]2CC[C@H](N2C)C[C@@H]1c1ccc(cc1)I
• Title of publication: <i>N</i>-(2-Fluoroethyl)-3β-(4-iodophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2α-carboxamide: a new cocaine derivative with equatorially attached ligands
• Authors of publication: Krebs, Birte; Flörke, Ulrich
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 2
• Pages of publication: o118 - o119
• a: 8.9837 ± 0.0008 Å
• b: 9.56 ± 0.0008 Å
• c: 10.1222 ± 0.0009 Å
• α: 90°
• β: 98.225 ± 0.002°
• γ: 90°
• Cell volume: 860.39 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes