Information card for entry 1508181

Structure parameters

• Common name: 6MesDACNO2Benzaldehyde
• Formula: C31 H33 N3 O5
• Calculated formula: C31 H33 N3 O5
• SMILES: N1(C2(N(C(=O)C(C1=O)(C)C)c1c(cc(cc1C)C)C)OC2c1ccc(N(=O)=O)cc1)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: 15.9318 ± 0.0006 Å
• b: 14.2492 ± 0.0005 Å
• c: 24.1259 ± 0.0009 Å
• α: 90°
• β: 93.8 ± 0.001°
• γ: 90°
• Cell volume: 5464.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0835
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No