Information card for entry 2241668

Structure parameters

• Common name: Hydromorphone Form II
• Chemical name: (4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one
• Formula: C17 H19 N O3
• Calculated formula: C17 H19 N O3
• SMILES: Oc1c2O[C@H]3C(=O)CC[C@H]4[C@@H]5N(C)CC[C@]34c2c(C5)cc1
• Title of publication: Two orthorhombic polymorphs of hydromorphone
• Authors of publication: Mazurek, Jaroslaw; Hoffmann, Marcel; Fernandez Casares, Ana; Cox, D. Phillip; Minardi, Mathew D.; Sasine, Josh
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 5
• Pages of publication: 730 - 733
• a: 8.8802 ± 0.0006 Å
• b: 10.6208 ± 0.0008 Å
• c: 14.4733 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1365.05 ± 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: 0.0354
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0926
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes