Information card for entry 4033192

Structure parameters

• Formula: C18 H22 N2 O5
• Calculated formula: C18 H22 N2 O5
• SMILES: O=C1c2[nH]nc(c2CCC1)C(=O)O[C@H]1C=C2COC(O[C@@]2(C)C1)(C)C
• Title of publication: Model Studies To Access the [6,7,5,5]-Core of Ineleganolide Using Tandem Translactonization-Cope or Cyclopropanation-Cope Rearrangements as Key Steps.
• Authors of publication: Roizen, Jennifer L.; Jones, Amanda C.; Smith, Russell C.; Virgil, Scott C.; Stoltz, Brian M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 24
• Pages of publication: 13051 - 13067
• a: 6.97 ± 0.002 Å
• b: 7.005 ± 0.002 Å
• c: 34.186 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1669.1 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1046
• Residual factor for significantly intense reflections: 0.0694
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.298
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No