Information card for entry 4037658

Structure parameters

• Formula: C33 H26 Cl N O5
• Calculated formula: C33 H26 Cl N O5
• SMILES: Clc1cc(c2N[C@H]([C@]3(OC(=O)[C@@H]([C@H]3c2c1)C(=O)OCC)c1ccccc1)c1ccccc1)C(=O)c1ccccc1
• Title of publication: Sc(OTf)3-Catalyzed Chemodivergent Annulations of γ-Butyrolactone Fused Cyclopropanes with Anthranils.
• Authors of publication: Zhang, Xingyu; Feng, Manli; Yang, Gaosheng; Chai, Zhuo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 11.3905 ± 0.0002 Å
• b: 6.8267 ± 0.0002 Å
• c: 18.0192 ± 0.0004 Å
• α: 90°
• β: 102.296 ± 0.001°
• γ: 90°
• Cell volume: 1369.02 ± 0.06 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No