Information card for entry 2239524

Structure parameters

• Common name: Buprenorphine
• Chemical name: (2<i>S</i>)-2-[(5<i>R</i>,6<i>R</i>,7<i>R</i>,14<i>S</i>)-9α-Cyclopropylmethyl-3-hydroxy-6-methoxy-4,5-epoxy-6,14-ethanomorphinan-7-yl]-3,3-dimethylbutan-2-ol
• Formula: C29 H41 N O4
• Calculated formula: C29 H41 N O4
• SMILES: CO[C@]12CC[C@]3(C[C@@H]1[C@@](C(C)(C)C)(O)C)[C@@]14[C@H]2Oc2c4c(C[C@H]3N(CC1)CC1CC1)ccc2O
• Title of publication: Buprenorphine
• Authors of publication: Mazurek, Jaroslaw; Hoffmann, Marcel; Fernandez Casares, Anna; Cox, Phillip D.; Minardi, Mathew D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: o635
• a: 9.8154 ± 0.0006 Å
• b: 10.4283 ± 0.0009 Å
• c: 13.4508 ± 0.0009 Å
• α: 90°
• β: 108.796 ± 0.005°
• γ: 90°
• Cell volume: 1303.37 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes