Information card for entry 1547314

Structure parameters

• Formula: C31 H24 Cl3 N O2
• Calculated formula: C31 H24 Cl3 N O2
• SMILES: c1ccccc1CN1c2ccccc2[C@]2([C@H](CC(=O)c3ccccc23)c2ccccc2)C1=O.C(Cl)(Cl)Cl.c1ccccc1CN1c2ccccc2[C@@]2([C@@H](CC(=O)c3ccccc23)c2ccccc2)C1=O.C(Cl)(Cl)Cl
• Title of publication: Stereoselective Construction of α-Tetralone-Fused Spirooxindoles via Pd-Catalyzed Domino Carbene Migratory Insertion/Conjugate Addition Sequence.
• Authors of publication: Arunprasath, Dhanarajan; Devi Bala, Balasubramanian; Sekar, Govindasamy
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 19
• Pages of publication: 5280 - 5283
• a: 10.907 ± 0.0003 Å
• b: 11.8602 ± 0.0003 Å
• c: 12.5989 ± 0.0003 Å
• α: 114.533 ± 0.001°
• β: 105.84 ± 0.001°
• γ: 100.619 ± 0.001°
• Cell volume: 1341.35 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0984
• Residual factor for significantly intense reflections: 0.0801
• Weighted residual factors for significantly intense reflections: 0.1957
• Weighted residual factors for all reflections included in the refinement: 0.2135
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No