Information card for entry 4123236

Structure parameters

• Formula: C23 H23 N O4
• Calculated formula: C23 H23 N O4
• SMILES: N1=C[C@](C(=C)[C@@]1(C(=O)OC)Cc1ccccc1)(C(=O)OC)Cc1ccccc1
• Title of publication: Catalytic Divergent Synthesis of 3H or 1H Pyrroles by [3 + 2] Cyclization of Allenoates with Activated Isocyanides.
• Authors of publication: Liao, Jia-Yu; Shao, Pan-Lin; Zhao, Yu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 2
• Pages of publication: 628 - 631
• a: 9.2073 ± 0.0005 Å
• b: 8.4035 ± 0.0004 Å
• c: 12.6305 ± 0.0007 Å
• α: 90°
• β: 90.524 ± 0.002°
• γ: 90°
• Cell volume: 977.23 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0518
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1352
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No