Information card for entry 1531046

Structure parameters

• Formula: C27 H23 N O4
• Calculated formula: C27 H23 N O4
• SMILES: O=C1N(c2c([C@@]31C(=CC[C@H]3c1cccc3ccccc13)C(=O)OCC)cccc2)C(=O)C
• Title of publication: Chiral phosphine-catalyzed tunable cycloaddition reactions of allenoates with benzofuranone-derived olefins for a highly regio-, diastereo- and enantioselective synthesis of spiro-benzofuranones
• Authors of publication: Wang, De; Wang, Guo-Peng; Sun, Yao-Liang; Zhu, Shou-Fei; Wei, Yin; Zhou, Qi-Lin; Shi, Min
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 12
• Pages of publication: 7319
• a: 8.1626 ± 0.0001 Å
• b: 12.2302 ± 0.0002 Å
• c: 11.0742 ± 0.0001 Å
• α: 90°
• β: 101.402 ± 0.001°
• γ: 90°
• Cell volume: 1083.72 ± 0.02 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No