Information card for entry 7154866

Structure parameters

• Formula: C43 H36 Cl N3 O3
• Calculated formula: C43 H36 Cl N3 O3
• SMILES: c1(ccccc1)C(c1ccccc1)(c1ccccc1)N1C(=O)[C@@]2(c3cc(ccc13)Cl)[C@H](CO)CC[C@@H]1[C@@]2(C(=O)N[C@@H](C1)c1ccccc1)C#N
• Title of publication: Stereoselective synthesis of spirooxindole derivatives using an organocatalyzed tandem Michael-Michael reaction.
• Authors of publication: Huang, Huicai; Bihani, Manisha; Zhao, John C.-G.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 1755 - 1763
• a: 12.02 ± 0.003 Å
• b: 12.515 ± 0.005 Å
• c: 15.361 ± 0.005 Å
• α: 89.45 ± 0.02°
• β: 69.94 ± 0.014°
• γ: 72.86 ± 0.016°
• Cell volume: 2063.4 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1406
• Residual factor for significantly intense reflections: 0.1237
• Weighted residual factors for significantly intense reflections: 0.3204
• Weighted residual factors for all reflections included in the refinement: 0.3419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No