Information card for entry 7150960

Structure parameters

• Formula: C19 H21 N O3 S
• Calculated formula: C19 H21 N O3 S
• SMILES: S(=O)(=O)(N1CC(=O)[C@]23[C@H]1CC[C@H]2[C@H]1C=C[C@@H]3C1)c1ccc(cc1)C.S(=O)(=O)(N1CC(=O)[C@@]23[C@@H]1CC[C@@H]2[C@@H]1C=C[C@H]3C1)c1ccc(cc1)C
• Title of publication: Diels‒Alder reactions of three fused nitrogen-containing bicyclic enones: an efficient method toward novel nitrogen-containing angular tricyclic skeletons
• Authors of publication: Chau, Chi-Min; Liu, Kuan-Miao
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 17
• Pages of publication: 3127 - 3134
• a: 9.6137 ± 0.0006 Å
• b: 12.345 ± 0.0008 Å
• c: 15.2962 ± 0.0009 Å
• α: 90°
• β: 106.767 ± 0.001°
• γ: 90°
• Cell volume: 1738.19 ± 0.19 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No