Information card for entry 1556181

Structure parameters

• Formula: C21 H12 Cl N3 O2
• Calculated formula: C21 H12 Cl N3 O2
• SMILES: c1(ccccc1)C1=CC(=O)C[C@@]2(C1(C#N)C#N)C(=O)Nc1c2cc(cc1)Cl
• Title of publication: Asymmetric synthesis of druglike six-membered spirooxindoles through an amino enyne catalysis.
• Authors of publication: Ramachary, D. B.; Venkaiah, Chintalapudi; Madhavachary, R.
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 12
• Pages of publication: 3042 - 3045
• a: 6.7978 ± 0.0002 Å
• b: 13.7806 ± 0.0004 Å
• c: 19.1936 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1798.01 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 0.875
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No