Information card for entry 4023169

Structure parameters

• Formula: C16 H15 Cl N2 O S
• Calculated formula: C16 H15 Cl N2 O S
• SMILES: S=C1N[C@]2(C(=O)N1Cc1ccccc1)[C@H](Cl)[C@@H]1C=C[C@H]2C1.S=C1N[C@@]2(C(=O)N1Cc1ccccc1)[C@@H](Cl)[C@H]1C=C[C@@H]2C1
• Title of publication: Density Functional Theory Guided Design of Exo-Selective Dehydroalanine Dienophiles for Application Toward the Synthesis of Palau'amine
• Authors of publication: Timothy A. Cernak; James L. Gleason
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 102 - 110
• a: 11.485 ± 0.002 Å
• b: 10.303 ± 0.002 Å
• c: 13.401 ± 0.003 Å
• α: 90°
• β: 108.675 ± 0.002°
• γ: 90°
• Cell volume: 1502.3 ± 0.5 ų
• Cell temperature: 571 ± 2 K
• Ambient diffraction temperature: 571 ± 2 K
• Number of distinct elements: 6
• 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: 0.0989
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No