Information card for entry 4024775

Structure parameters

• Chemical name: N-[rel-(3aR,9bS,10R,14S)-2,3,3a,6,7,8,9,9b,11,12,13,14-Dodecahydro-2,12-diethyl-1,3,11,13-tetraoxo-10H-4,9a[3',4']-endo-pyrrolo-9aH-benz[e]isoindol-4(1H)-yl]benzamide
• Formula: C27 H29 N3 O5
• Calculated formula: C27 H29 N3 O5
• SMILES: N(C12[C@H]3[C@@H](C4(C(=C1)CCCC4)[C@@H]1C(=O)N(C(=O)[C@H]21)CC)C(=O)N(C3=O)CC)C(=O)c1ccccc1.N(C12[C@@H]3[C@H](C4(C(=C1)CCCC4)[C@H]1C(=O)N(C(=O)[C@@H]21)CC)C(=O)N(C3=O)CC)C(=O)c1ccccc1
• Title of publication: Effect of Ring Size on the Exo/Endo Selectivity of a Thermal Double Cycloaddition of Fused Pyran-2-ones
• Authors of publication: Krištof Kranjc; Franc Perdih; Marijan Kočevar
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 6303 - 6306
• a: 7.501 ± 0.0001 Å
• b: 14.6602 ± 0.0003 Å
• c: 21.9638 ± 0.0005 Å
• α: 90°
• β: 96.394 ± 0.001°
• γ: 90°
• Cell volume: 2400.25 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0886
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No