Information card for entry 2004559

Structure parameters

• Common name: heroin
• Chemical name: 7,8-didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol diacetate
• Formula: C21 H23 N O5
• Calculated formula: C21 H23 N O5
• SMILES: O(c1ccc2C[C@@H]3[C@@H]4C=C[C@H](OC(=O)C)[C@@H]5Oc1c2[C@]45CCN3C)C(=O)C
• Title of publication: A Diacetylmorphine Polymorph
• Authors of publication: Deschamps, J. R.; George, C.; Flippen-Anderson, J. L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 3
• Pages of publication: 698 - 700
• a: 7.381 ± 0.001 Å
• b: 32.096 ± 0.002 Å
• c: 7.884 ± 0.001 Å
• α: 90°
• β: 94.94 ± 0.11°
• γ: 90°
• Cell volume: 1860.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for all reflections: 0.1384
• Weighted residual factors for significantly intense reflections: 0.1262
• Goodness-of-fit parameter for all reflections: 1.006
• Goodness-of-fit parameter for significantly intense reflections: 1.011
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No