Information card for entry 1502374

Structure parameters

• Formula: C18 H25 N O S
• Calculated formula: C18 H25 N O S
• SMILES: S=C1N2[C@H](CCC1)C[C@@H](C[C@H]2COCc1ccccc1)C
• Title of publication: Stereoselective synthesis of the eastern quinolizidine portion of himeradine A.
• Authors of publication: Collett, Nathan D.; Carter, Rich G.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 15
• Pages of publication: 4144 - 4147
• a: 8.3672 ± 0.0006 Å
• b: 8.3672 ± 0.0006 Å
• c: 41.378 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2508.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No