Information card for entry 1508175

Structure parameters

• Common name: 6MesDACDiethylMaleate
• Formula: C32 H40 N2 O6
• Calculated formula: C32 H40 N2 O6
• SMILES: O=C1N(C2(N(C(=O)C1(C)C)c1c(cc(cc1C)C)C)[C@@H](C(=O)OCC)[C@@H]2C(=O)OCC)c1c(cc(cc1C)C)C.O=C1N(C2(N(C(=O)C1(C)C)c1c(cc(cc1C)C)C)[C@H](C(=O)OCC)[C@H]2C(=O)OCC)c1c(cc(cc1C)C)C
• Title of publication: Diamidocarbenes as versatile and reversible [2 + 1] cycloaddition reagents.
• Authors of publication: Moerdyk, Jonathan P.; Bielawski, Christopher W.
• Journal of publication: Nature chemistry
• Year of publication: 2012
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 275 - 280
• a: 16.103 ± 0.0007 Å
• b: 10.495 ± 0.0005 Å
• c: 17.623 ± 0.0007 Å
• α: 90°
• β: 101.349 ± 0.003°
• γ: 90°
• Cell volume: 2920.1 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1588
• Residual factor for significantly intense reflections: 0.0617
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No