Information card for entry 1518772

Structure parameters

• Formula: C28 H23 Br Cl3 N O2
• Calculated formula: C28 H23 Br Cl3 N O2
• SMILES: Brc1cc2[C@@H](C#Cc3ccccc3)[C@H]3[C@](Oc2cc1)(NC(=O)C)c1ccccc1CC3.ClC(Cl)Cl
• 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: 9.6557 ± 0.0002 Å
• b: 10.7366 ± 0.0003 Å
• c: 25.0366 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2595.53 ± 0.1 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• 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: 0.0425
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.0662
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No