Information card for entry 1555504

Structure parameters

• Formula: C33 H37 Cl N2 O6
• Calculated formula: C33 H37 Cl N2 O6
• SMILES: Clc1ccc(cc1)CNC(=O)[C@H]1C(=C\c2cc(OC)c(OC(C)C)cc2)/C(=O)N[C@@H]1c1cc(OC)c(OC(C)C)cc1.Clc1ccc(cc1)CNC(=O)[C@@H]1C(=C\c2cc(OC)c(OC(C)C)cc2)/C(=O)N[C@H]1c1cc(OC)c(OC(C)C)cc1
• Title of publication: Synthesis of (±)-Bisavenanthramide B-6 by an Anionic Anhydride Mannich Reaction.
• Authors of publication: Di Maso, Michael J.; Nepomuceno, Gabriella M.; St Peter, Michael A.; Gitre, Haley H.; Martin, Kevin S.; Shaw, Jared T.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 8
• Pages of publication: 1740 - 1743
• a: 25.162 ± 0.005 Å
• b: 15.406 ± 0.003 Å
• c: 16.174 ± 0.004 Å
• α: 90°
• β: 109.269 ± 0.003°
• γ: 90°
• Cell volume: 5919 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No