Information card for entry 1507368

Structure parameters

• Formula: C19 H25 N O5
• Calculated formula: C19 H25 N O5
• SMILES: [C@H]1(C[C@H]2[C@H](CC[C@@H]2[C@](CC1)(C)O)C)OC(=O)c1ccc(cc1)N(=O)=O.[C@@H]1(C[C@@H]2[C@@H](CC[C@H]2[C@@](CC1)(C)O)C)OC(=O)c1ccc(cc1)N(=O)=O
• Title of publication: Synthesis of the reported structure of pogostol and a total aynthesis of (+/-)-kessane without the use of protecting groups.
• Authors of publication: Booker-Milburn, Kevin I; Jenkins, Helen; Charmant, Jonathan P. H.; Mohr, Peter
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 18
• Pages of publication: 3309 - 3312
• a: 12.774 ± 0.007 Å
• b: 10.955 ± 0.004 Å
• c: 25.097 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3512 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No