Information card for entry 1517552

Structure parameters

• Formula: C30 H28 N4 O5
• Calculated formula: C30 H28 N4 O5
• SMILES: O1C(=CC(C(=C1C1CCCCC1)/C=N/Nc1ccc(N(=O)=O)cc1N(=O)=O)c1ccccc1)c1ccccc1
• Title of publication: N-heterocyclic carbene-promoted annulation reaction of allenals with chalcones: synthesis of polysubstituted pyranyl aldehydes.
• Authors of publication: Ma, Dengke; Qiu, Youai; Dai, Jianxin; Fu, Chunling; Ma, Shengming
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 18
• Pages of publication: 4742 - 4745
• a: 13.1313 ± 0.0015 Å
• b: 19.0446 ± 0.0014 Å
• c: 12.9434 ± 0.0016 Å
• α: 90°
• β: 111.691 ± 0.014°
• γ: 90°
• Cell volume: 3007.7 ± 0.6 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: 0.1166
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1992
• Weighted residual factors for all reflections included in the refinement: 0.2243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No