Information card for entry 2017749

Structure parameters

• Common name: N-Benzoyl-<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: phenyl(<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)methanone
• Formula: C38 H33 N O S
• Calculated formula: C38 H33 N O S
• SMILES: S1[C@@H]([C@@H]2[C@H](N([C@H]([C@H]([C@@H]1c1ccccc1)C2)c1ccccc1)C(=O)c1ccccc1)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: 16.139 ± 0.005 Å
• b: 10.145 ± 0.005 Å
• c: 17.453 ± 0.005 Å
• α: 90°
• β: 92.046 ± 0.005°
• γ: 90°
• Cell volume: 2855.8 ± 1.9 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: 0.0566
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1031
• 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