Information card for entry 2017750

Structure parameters

• Common name: N-Phenylacetyl-<i>r</i>-2,<i>c</i>-4,<i>t</i>-6,<i>t</i>-8\ -tetraphenyl-3-thia-7-azabicyclo[3.3.1]nonane
• Chemical name: 2-phenyl-1-(<i>r</i>-2,<i>c</i>-4,<i>t</i>-6,<i>t</i>-8-\ tetraphenyl-3-thia-7-azabicyclo[3.3.1]nonan-7-yl)ethanone
• Formula: C39 H35 N O S
• Calculated formula: C39 H35 N O S
• SMILES: S1[C@@H]([C@@H]2[C@H](N([C@H]([C@H]([C@@H]1c1ccccc1)C2)c1ccccc1)C(=O)Cc1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Forced twin-chair conformation in 7-benzoyl- and 7-phenylacetyl-<i>r</i>-2,<i>c</i>-4,<i>t</i>-6,<i>t</i>-8-tetraphenyl-3-thia-7-azabicyclo[3.3.1]nonanes with 1,3-diaxial phenyl groups in the piperidine ring: single- and double-layered supramolecular sheets built from C—H···O and C—H···π(arene) hydrogen bonds
• Authors of publication: Sakthivel, Chinniah; Jeyaraman, Ramasubbu
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o396 - o400
• a: 16.8724 ± 0.0007 Å
• b: 9.4863 ± 0.0003 Å
• c: 19.2376 ± 0.0008 Å
• α: 90°
• β: 93.245 ± 0.001°
• γ: 90°
• Cell volume: 3074.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes