Information card for entry 4132594

Structure parameters

• Common name: LCM1/Acid
• Chemical name: sarpong103
• Formula: C27 H39 Br O6 Si
• Calculated formula: C27 H39 Br O6 Si
• SMILES: [C@H]1(c2cc(cc(c2C(=O)[C@]2([C@H](CC[C@H]([C@H]2C1)CO[Si](C)(C)C(C)(C)C)OC)C=C)Br)OC)C(=O)O.[C@@H]1(c2cc(cc(c2C(=O)[C@@]2([C@@H](CC[C@@H]([C@@H]2C1)CO[Si](C)(C)C(C)(C)C)OC)C=C)Br)OC)C(=O)O
• Title of publication: A Benzyne Insertion Approach to Hetisine-Type Diterpenoid Alkaloids: Synthesis of Cossonidine (Davisine).
• Authors of publication: Kou, Kevin G. M.; Pflueger, Jason J.; Kiho, Toshihiro; Morrill, Louis C.; Fisher, Ethan L.; Clagg, Kyle; Lebold, Terry P.; Kisunzu, Jessica K.; Sarpong, Richmond
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 26
• Pages of publication: 8105 - 8109
• a: 9.0108 ± 0.0004 Å
• b: 10.7633 ± 0.0004 Å
• c: 16.4963 ± 0.0006 Å
• α: 75.572 ± 0.002°
• β: 76.098 ± 0.002°
• γ: 66.854 ± 0.002°
• Cell volume: 1406.42 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0366
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No