Information card for entry 1519458

Structure parameters

• Formula: C20 H19 N O2 S
• Calculated formula: C20 H19 N O2 S
• SMILES: c1ccccc1N1C(=O)[C@]2(c3ccccc3)[C@@H](C(=O)C)C[C@@]1(C)S2.c1ccccc1N1C(=O)[C@@]2(c3ccccc3)[C@H](C(=O)C)C[C@]1(C)S2
• Title of publication: 5-Acetyl-1-methyl-2,4-diphenyl-7-thia-2-azabicyclo(2.2.1)heptan-3-one
• Authors of publication: Palacios, J. C.; Lopez, I.; Jimenez, J. L.; Avalos, M.; Babiano, R.; Cintas, P.; Hursthouse, Michael B.; Light, Mark E.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2002
• Pages of publication: 50
• a: 6.1644 ± 0.0001 Å
• b: 10.8967 ± 0.0003 Å
• c: 24.7631 ± 0.0007 Å
• α: 90°
• β: 93.383 ± 0.001°
• γ: 90°
• Cell volume: 1660.48 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0506
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No