Information card for entry 1502901

Structure parameters

• Formula: C28 H27 N3 O5
• Calculated formula: C28 H27 N3 O5
• Title of publication: Synthesis of unique scaffolds via Diels-Alder cycloadditions of tetrasubstituted cyclohexadienes.
• Authors of publication: Jones, Amanda L.; Snyder, John K.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 7
• Pages of publication: 1592 - 1595
• a: 17.1179 ± 0.0006 Å
• b: 16.3282 ± 0.0006 Å
• c: 17.0034 ± 0.0006 Å
• α: 90°
• β: 97.574 ± 0.002°
• γ: 90°
• Cell volume: 4711.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0778
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No