Information card for entry 2238301

Structure parameters

• Chemical name: 17-Cyclopropylmethyl-14-hydroxy-6-oxo-4,5-epoxymorphinan-6-yl benzoate
• Formula: C27 H27 N O5
• Calculated formula: C27 H27 N O5
• SMILES: O=C(c1ccccc1)Oc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@]4(O)CCC1=O)CC1CC1
• Title of publication: <i>O</i>-Benzoylnaltrexone
• Authors of publication: Yang, Rui; Wang, Guo-Hai; Liu, Xia-Li; Wang, Dong; Li, Xiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1107
• a: 7.889 ± 0.0016 Å
• b: 8.662 ± 0.0017 Å
• c: 16.629 ± 0.003 Å
• α: 90°
• β: 102.24 ± 0.03°
• γ: 90°
• Cell volume: 1110.5 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1122
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1543
• Weighted residual factors for all reflections included in the refinement: 0.1804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes