Information card for entry 4023706

Structure parameters

• Common name: Pivaloate ester
• Chemical name: (3aR,4aS,7R,8aS)-2,2-Dimethyl-5-[(4-methylphenyl) sulfonyl]-4,4a,5,6,7,8a-hexahydro-3aH-[1,3]dioxolo -[4,5-f]indol-7-yl pivalate.
• Formula: C23 H31 N O6 S
• Calculated formula: C23 H31 N O6 S
• SMILES: S(=O)(=O)(N1[C@H]2C[C@H]3OC(O[C@H]3C=C2[C@@H](OC(=O)C(C)(C)C)C1)(C)C)c1ccc(cc1)C
• Title of publication: An Expedient Route to Montanine-Type Amaryllidaceae Alkaloids: Total Syntheses of (-)-Brunsvigine and (-)-Manthine
• Authors of publication: An-Wei Hong; Tsung-Hui Cheng; Vellingiri Raghukumar; Chin-Kang Sha
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 7580 - 7585
• a: 6.0221 ± 0.0002 Å
• b: 11.0913 ± 0.0004 Å
• c: 35.6702 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2382.52 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1935
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1788
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No