Information card for entry 4120511

Structure parameters

• Formula: C21 H32 O3 Si
• Calculated formula: C21 H32 O3 Si
• SMILES: C1[C@H]([C@@]23[C@@H]([C@@H]4[C@@]([C@](C2=O)(C(=O)CCC4)CC=C)(CC3)C)[Si](C)(C)O1)C
• Title of publication: Total synthesis of (-)-calyciphylline N.
• Authors of publication: Shvartsbart, Artem; Smith, 3rd, Amos B
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 3
• Pages of publication: 870 - 873
• a: 9.5916 ± 0.0004 Å
• b: 11.3171 ± 0.0005 Å
• c: 18.2254 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1978.35 ± 0.15 ų
• Cell temperature: 143 ± 1 K
• Ambient diffraction temperature: 143 ± 1 K
• Number of distinct elements: 4
• 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: 0.0288
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No