Information card for entry 1501984

Structure parameters

• Formula: C28 H29 N O7
• Calculated formula: C28 H29 N O7
• SMILES: n1(c2ccccc2c2c1OC(=CC2(C(=O)OCC)C(=O)OCC)CC(=O)OCC)Cc1ccccc1
• Title of publication: Phosphine- and nitrogen-containing Lewis base catalyzed highly regioselective and geometric selective cyclization of isatin derived electron-deficient alkenes with ethyl 2,3-butadienoate.
• Authors of publication: Zhang, Xiu-Chun; Cao, Shu-Hua; Wei, Yin; Shi, Min
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 1142 - 1145
• a: 12.648 ± 0.0013 Å
• b: 18.681 ± 0.002 Å
• c: 11.3502 ± 0.0012 Å
• α: 90°
• β: 103.573 ± 0.002°
• γ: 90°
• Cell volume: 2606.9 ± 0.5 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: 0.1199
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1741
• Weighted residual factors for all reflections included in the refinement: 0.1967
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No