Information card for entry 1504217

Structure parameters

• Common name: NIS-191
• Formula: C21 H27 O7
• Calculated formula: C21 H27 O7
• SMILES: CC(=O)O[C@]1([C@@H]([C@@]23[C@]4(CC[C@@H](C(C)(C)C4=O)O)COC(=O)[C@@H]2C[C@@H]1C=C3)O)C
• Title of publication: A synthesis of the carbon skeleton of maoecrystal V.
• Authors of publication: Krawczuk, Paul J.; Schöne, Niklas; Baran, Phil S.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 21
• Pages of publication: 4774 - 4776
• a: 30.4299 ± 0.0006 Å
• b: 7.0493 ± 0.0002 Å
• c: 19.6268 ± 0.0003 Å
• α: 90°
• β: 111.309 ± 0.001°
• γ: 90°
• Cell volume: 3922.31 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0856
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No