Information card for entry 2237998

Structure parameters

• Chemical name: <i>rac</i>-(1<i>S</i>*,4a<i>S</i>*,8a<i>S</i>*)-4a-Hydroxy-2-methylperhydrospiro[isoquinoline-4,1'-cyclohexan]-2'-one
• Formula: C15 H25 N O2
• Calculated formula: C15 H25 N O2
• SMILES: O[C@]12[C@]3(CN(C[C@@H]1CCCC2)C)C(=O)CCCC3.O[C@@]12[C@@]3(CN(C[C@H]1CCCC2)C)C(=O)CCCC3
• Title of publication: <i>rac</i>-(1<i>S</i>*,4a<i>S</i>*,8a<i>S</i>*)-4a-Hydroxy-2-methylperhydrospiro[isoquinoline-4,1'-cyclohexan]-2'-one
• Authors of publication: Siaka, Sorho; Soldatenkov, Anatoly T.; Malkova, Anastasia V.; Soldatova, Svetlana A.; Khrustalev, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o628
• a: 5.8438 ± 0.0002 Å
• b: 18.5756 ± 0.0007 Å
• c: 12.2148 ± 0.0005 Å
• α: 90°
• β: 95.116 ± 0.001°
• γ: 90°
• Cell volume: 1320.66 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes