Information card for entry 1542635

Structure parameters

• Formula: C31 H31 N3 O3
• Calculated formula: C31 H31 N3 O3
• SMILES: c12ccccc1c1C(=C(C(=Nc3c(cccc3C)C)Oc1n2C)Nc1c(cccc1C)C)C(=O)OCC
• Title of publication: Temperature-Dependent Double Isocyanide Insertion Reaction To Construct a Polycyclic Skeleton.
• Authors of publication: Tian, Yaming; Tian, Lumin; Li, Chunju; Jia, Xueshun; Li, Jian
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 4
• Pages of publication: 840 - 843
• a: 10.139 ± 0.004 Å
• b: 11.268 ± 0.005 Å
• c: 11.71 ± 0.005 Å
• α: 92.64 ± 0.005°
• β: 97.053 ± 0.005°
• γ: 92.437 ± 0.005°
• Cell volume: 1324.7 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0708
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1402
• Goodness-of-fit parameter for all reflections included in the refinement: 1.205
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No