Information card for entry 7153941

Structure parameters

• Formula: C21 H27 N3 O3
• Calculated formula: C21 H27 N3 O3
• SMILES: c1cc(c2O[C@H]3[C@H](CC[C@H]4[C@H]5Cc1c2[C@@]34CCN5C)NC(=O)C)NC(=O)C
• 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: 9.167 ± 0.0002 Å
• b: 13.2568 ± 0.0003 Å
• c: 15.2701 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1855.7 ± 0.08 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: 0.045
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No