Information card for entry 1555432

Structure parameters

• Formula: C25.5 H31 Cl1.5 N2 O5 P S
• Calculated formula: C25.5 H31 Cl1.5 N2 O5 P S
• SMILES: c1ccc(CN2C(=O)[C@@]3([C@](OC(N3)=S)(CCCC)P(=O)(OCC)OCC)c3ccccc23)cc1.C(Cl)(Cl)Cl
• Title of publication: Catalytic Aldol-Cyclization Cascade of 3-Isothiocyanato Oxindoles with α-Ketophosphonates for the Enantioselective Synthesis of β-Amino-α-hydroxyphosphonates.
• Authors of publication: Kayal, Satavisha; Mukherjee, Santanu
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 21
• Pages of publication: 5508 - 5511
• a: 13.5437 ± 0.0009 Å
• b: 13.0346 ± 0.0008 Å
• c: 16.0277 ± 0.0011 Å
• α: 90°
• β: 102.411 ± 0.002°
• γ: 90°
• Cell volume: 2763.4 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No