Information card for entry 4035615

Structure parameters

• Chemical name: unk
• Formula: C27 H23 Cl N2 O3
• Calculated formula: C27 H23 Cl N2 O3
• SMILES: Clc1ccc([C@@H]2OC[C@@H]([C@]32C(=O)N(N=C3C)c2ccccc2)CC(=O)c2ccccc2)cc1.Clc1ccc([C@H]2OC[C@H]([C@@]32C(=O)N(N=C3C)c2ccccc2)CC(=O)c2ccccc2)cc1
• Title of publication: Highly Diastereo- and Enantioselective Synthesis of Spiro-tetrahydrofuran-pyrazolones via Organocatalytic Cascade Reaction between γ-Hydroxyenones and Unsaturated Pyrazolones.
• Authors of publication: Mondal, Buddhadeb; Maity, Rajendra; Pan, Subhas Chandra
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 15
• Pages of publication: 8645 - 8654
• a: 10.0751 ± 0.0006 Å
• b: 10.5272 ± 0.0005 Å
• c: 12.2309 ± 0.0009 Å
• α: 107.851 ± 0.005°
• β: 98.524 ± 0.005°
• γ: 103.443 ± 0.005°
• Cell volume: 1166.72 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No