Information card for entry 2235350

Structure parameters

• Chemical name: (<i>Z</i>,1<i>S</i>,10a<i>R</i>)-(-)-Menthyl 1-hydroxy-1,2,3,5,6,7,10,10a-octahydropyrrolo[1,2-<i>a</i>]azocine- 10a-carboxylate
• Formula: C21 H35 N O3
• Calculated formula: C21 H35 N O3
• SMILES: N12CCCC=CC[C@@]1([C@@H](O)CC2)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
• Title of publication: (<i>Z</i>,1<i>S</i>,10a<i>R</i>)-({-})-Menthyl 1-hydroxy-1,2,3,5,6,7,10,10a-octahydropyrrolo[1,2-<i>a</i>]azocine-10a-carboxylate
• Authors of publication: Muroni, Daniele; Napolitano, Emilio; Perez, Olivier; Culeddu, Nicola; Saba, Antonio
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2224 - o2225
• a: 10.7804 ± 0.0008 Å
• b: 7.7938 ± 0.0007 Å
• c: 23.8862 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2006.9 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0707
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0443
• Weighted residual factors for all reflections included in the refinement: 0.0474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.23
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes