Information card for entry 1518773

Structure parameters

• Formula: C26 H21 N O2 S
• Calculated formula: C26 H21 N O2 S
• SMILES: S1c2c([C@@]3(Oc4c([C@H]([C@@H]3C1)C#Cc1ccccc1)cccc4)NC(=O)C)cccc2
• Title of publication: Directing Group Assisted Nucleophilic Substitution of Propargylic Alcohols via o-Quinone Methide Intermediates: Brønsted Acid Catalyzed, Highly Enantio- and Diastereoselective Synthesis of 7-Alkynyl-12a-acetamido-Substituted Benzoxanthenes.
• Authors of publication: Saha, Satyajit; Schneider, Christoph
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 3
• Pages of publication: 648 - 651
• a: 7.3516 ± 0.0002 Å
• b: 9.5635 ± 0.0002 Å
• c: 29.4896 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2073.33 ± 0.08 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0354
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No