Information card for entry 4026589

Structure parameters

• Formula: C27 H36 N2 O7
• Calculated formula: C27 H36 N2 O7
• SMILES: [C@H]1(CC[C@H]2[C@@H](CCC(=O)[C@](C[C@@H]12)(CCC=C(C)C)C)COC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)C.[C@@H]1(CC[C@@H]2[C@H](CCC(=O)[C@@](C[C@H]12)(CCC=C(C)C)C)COC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)C
• Title of publication: Synthetic Studies on Dicyclopenta[a,d]cyclooctane Terpenoids: Construction of the Core Structure of Fusicoccins and Ophiobolins on the Route Involving a Wagner-Meerwein Rearrangement
• Authors of publication: Michał Michalak; Karol Michalak; Zofia Urbanczyk-Lipkowska; Jerzy Wicha
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 7497 - 7509
• a: 27.836 ± 0.004 Å
• b: 8.721 ± 0.0006 Å
• c: 10.6844 ± 0.0011 Å
• α: 90°
• β: 90.219 ± 0.01°
• γ: 90°
• Cell volume: 2593.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0544
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No