Information card for entry 7150959

Structure parameters

• Formula: C20 H23 N O3 S
• Calculated formula: C20 H23 N O3 S
• SMILES: S(=O)(=O)(N1[C@@H]2CCC[C@H]3[C@@H]4C[C@@H](C=C4)[C@@]23C(=O)C1)c1ccc(cc1)C.S(=O)(=O)(N1[C@H]2CCC[C@@H]3[C@H]4C[C@H](C=C4)[C@]23C(=O)C1)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: 7.8582 ± 0.0005 Å
• b: 10.1699 ± 0.0007 Å
• c: 11.6933 ± 0.0008 Å
• α: 101.767 ± 0.001°
• β: 103.314 ± 0.001°
• γ: 98.322 ± 0.001°
• Cell volume: 872.06 ± 0.1 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0708
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1329
• 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