Information card for entry 1512313

Structure parameters

• Formula: C23 H15.59 Cl N3 O3
• Calculated formula: C23 H15.59 Cl N3 O3
• SMILES: Clc1ccc2N(C(=O)C3(c2c1)CC(=O)/C(=C/c1ccccc1)C3(C#N)C#N)COC
• Title of publication: Stereoselective Synthesis of Five-Membered Spirooxindoles through Tomita Zipper Cyclization.
• Authors of publication: Ramachary, D. B.; Venkaiah, Chintalapudi; Krishna, Patoju M.
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 18
• Pages of publication: 4714 - 4717
• a: 7.5903 ± 0.0005 Å
• b: 10.1053 ± 0.0007 Å
• c: 13.3797 ± 0.0009 Å
• α: 82.92 ± 0.006°
• β: 86.494 ± 0.005°
• γ: 82.129 ± 0.006°
• Cell volume: 1007.81 ± 0.12 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: 0.0757
• Residual factor for significantly intense reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.1873
• Weighted residual factors for all reflections included in the refinement: 0.196
• Goodness-of-fit parameter for all reflections included in the refinement: 0.704
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No