Information card for entry 7153944

Structure parameters

• Formula: C17.9 H27.58 Br2 N2 O1.9
• Calculated formula: C17.888 H27.552 Br2 N2 O1.888
• Title of publication: Synthesis and immunological effects of heroin vaccines.
• Authors of publication: Li, Fuying; Cheng, Kejun; Antoline, Joshua F. G.; Iyer, Malliga R.; Matyas, Gary R.; Torres, Oscar B.; Jalah, Rashmi; Beck, Zoltan; Alving, Carl R.; Parrish, Damon A.; Deschamps, Jeffrey R.; Jacobson, Arthur E.; Rice, Kenner C.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 37
• Pages of publication: 7211 - 7232
• a: 8.1091 ± 0.0002 Å
• b: 11.2247 ± 0.0003 Å
• c: 11.0425 ± 0.0004 Å
• α: 90°
• β: 106.116 ± 0.001°
• γ: 90°
• Cell volume: 965.61 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No