Information card for entry 7118251

Structure parameters

• Formula: C28 H28 Cl N O3
• Calculated formula: C27 H29 Cl N2 O3
• SMILES: C1(=O)[C@@]2([C@H]([C@@H]3CCCCCCC3=N2)C(=O)OCC)c2cc(ccc2N1Cc1ccccc1)Cl.C1(=O)[C@]2([C@@H]([C@H]3CCCCCCC3=N2)C(=O)OCC)c2cc(ccc2N1Cc1ccccc1)Cl
• Title of publication: Construction of 1-pyrroline skeletons by Lewis acid-mediated conjugate addition of vinyl azides.
• Authors of publication: Zhu, Xu; Chiba, Shunsuke
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 12
• Pages of publication: 2473 - 2476
• a: 9.469 ± 0.0009 Å
• b: 10.0316 ± 0.0011 Å
• c: 13.1967 ± 0.0013 Å
• α: 83.975 ± 0.003°
• β: 70.468 ± 0.003°
• γ: 85.668 ± 0.003°
• Cell volume: 1173.8 ± 0.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0874
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No