Information card for entry 1547729

Structure parameters

• Formula: C18 H18 N3 O4 P
• Calculated formula: C18 H18 N3 O4 P
• SMILES: P(=O)(OC)(OC)C1=NN[C@]2([C@@H]1c1ccccc1)C(=O)Nc1ccccc21
• Title of publication: Enantioselective 1,3-Dipolar Cycloaddition of Methyleneindolinones with α-Diazomethylphosphonate to Access Chiral Spiro-phosphonylpyrazoline-oxindoles Catalyzed by Tertiary Amine Thiourea and 1,5-Diazabicyclo[4.3.0]non-5-ene.
• Authors of publication: Huang, Nan; Zou, Liangliang; Peng, Yungui
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 21
• Pages of publication: 5806 - 5809
• a: 9.49772 ± 0.00017 Å
• b: 7.06251 ± 0.00013 Å
• c: 13.2196 ± 0.0002 Å
• α: 90°
• β: 104.074 ± 0.0019°
• γ: 90°
• Cell volume: 860.13 ± 0.03 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0413
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No