Information card for entry 1503402

Structure parameters

• Formula: C21 H21 Cl2 N O6
• Calculated formula: C21 H21 Cl2 N O6
• SMILES: O=C1N(c2c([C@@]31c1c(=O)oc(cc1O[C@](O)(C3)CC(=O)C)C)cccc2)C.ClCCl.O=C1N(c2c([C@]31c1c(=O)oc(cc1O[C@@](O)(C3)CC(=O)C)C)cccc2)C.ClCCl
• Title of publication: Multicomponent reaction discovery: three-component synthesis of spirooxindoles.
• Authors of publication: Liang, Bo; Kalidindi, Srinivas; Porco, Jr, John A; Stephenson, Corey R. J.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 3
• Pages of publication: 572 - 575
• a: 8.2755 ± 0.001 Å
• b: 10.0421 ± 0.0013 Å
• c: 13.439 ± 0.0018 Å
• α: 68.779 ± 0.007°
• β: 88.397 ± 0.007°
• γ: 82.032 ± 0.007°
• Cell volume: 1030.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0555
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No