Information card for entry 7153073

Structure parameters

• Formula: C53.15 H62.3 N2 O8.05 S2
• Calculated formula: C53.15 H62.3 N2 O8.05 S2
• Title of publication: Protonation-triggered conformational modulation of an N,N'-dialkylbispidine: first observation of the elusive boat-boat conformer.
• Authors of publication: Norrehed, Sara; Erdélyi, Máté; Light, Mark E.; Gogoll, Adolf
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 37
• Pages of publication: 6292 - 6299
• a: 8.574 ± 0.004 Å
• b: 17.686 ± 0.005 Å
• c: 18.241 ± 0.006 Å
• α: 65.791 ± 0.016°
• β: 85.89 ± 0.02°
• γ: 83.18 ± 0.02°
• Cell volume: 2504.1 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2367
• Residual factor for significantly intense reflections: 0.156
• Weighted residual factors for significantly intense reflections: 0.3119
• Weighted residual factors for all reflections included in the refinement: 0.3626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No