Information card for entry 1547615

Structure parameters

• Formula: C33 H20 Cl7 N O
• Calculated formula: C33 H20 Cl7 N O
• SMILES: Clc1cc2c(c3ccc(cc3)Cl)c(n3c(c(c4ccc(Cl)cc4)cc(c3=O)C)c2cc1)c1ccc(Cl)cc1.ClC(Cl)Cl
• Title of publication: Transformable Sulfoximine Assisted One-Pot Double Annulation of Vinylic C-H Bonds with Unactivated Alkynes.
• Authors of publication: Shankar, Majji; Guntreddi, Tirumaleswararao; Ramesh, E.; Sahoo, Akhila K.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 20
• Pages of publication: 5665 - 5668
• a: 12.1851 ± 0.0016 Å
• b: 15.4614 ± 0.0018 Å
• c: 17.05 ± 0.002 Å
• α: 90°
• β: 102.559 ± 0.004°
• γ: 90°
• Cell volume: 3135.3 ± 0.7 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1997
• Weighted residual factors for all reflections included in the refinement: 0.213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No