Information card for entry 1508178

Structure parameters

• Common name: 6MesDACNorbornene
• Formula: C31 H38 N2 O2
• Calculated formula: C31 H38 N2 O2
• SMILES: O=C1N(C2(N(C(=O)C1(C)C)c1c(cc(cc1C)C)C)[C@@H]1[C@H]2[C@H]2CC[C@@H]1C2)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: 12.279 ± 0.0002 Å
• b: 12.381 ± 0.0001 Å
• c: 18.148 ± 0.0002 Å
• α: 76.148 ± 0.0008°
• β: 82.469 ± 0.0007°
• γ: 76.342 ± 0.0007°
• Cell volume: 2594.85 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1189
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1511
• Weighted residual factors for all reflections included in the refinement: 0.1926
• 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