Information card for entry 4035397

Structure parameters

• Common name: ND1-064-B2
• Chemical name: beta-10d
• Formula: C28 H43 N O6 Si
• Calculated formula: C28 H43 N O6 Si
• SMILES: [C@@H]1([C@@]2([C@@H](CC[C@@H]([C@@H]2C[C@H]1c1ccc(cc1)OCOC)CO[Si](C)(C)C(C)(C)C)OC)C(=O)OC)C#N.[C@H]1([C@]2([C@H](CC[C@H]([C@H]2C[C@@H]1c1ccc(cc1)OCOC)CO[Si](C)(C)C(C)(C)C)OC)C(=O)OC)C#N
• Title of publication: A Copper-Mediated Conjugate Addition Approach to Analogues of Aconitine-Type Diterpenoid Alkaloids.
• Authors of publication: Doering, Nicolle A.; Kou, Kevin G. M.; Norseeda, Krissada; Lee, Jack C.; Marth, Christopher J.; Gallego, Gary M.; Sarpong, Richmond
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 20
• Pages of publication: 12911 - 12920
• a: 16.0538 ± 0.0005 Å
• b: 15.9623 ± 0.0005 Å
• c: 11.2628 ± 0.0003 Å
• α: 90°
• β: 93.733 ± 0.002°
• γ: 90°
• Cell volume: 2880.03 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No