Information card for entry 7154859

Structure parameters

• Chemical name: (E)-3-chloro-4-(4-chlorophenyl)-7,7-dimethyl-5-oxo-2-((phenylthio)imino)-3,4,5,6,7,8-hexahydro-2H-chromene-3-carbonitrile
• Formula: C24 H20 Cl2 N2 O2 S
• Calculated formula: C24 H20 Cl2 N2 O2 S
• SMILES: C1(=O)CC(CC2=C1[C@H]([C@](/C(=N/Sc1ccccc1)O2)(C#N)Cl)c1ccc(cc1)Cl)(C)C.C1(=O)CC(CC2=C1[C@@H]([C@@](/C(=N/Sc1ccccc1)O2)(C#N)Cl)c1ccc(cc1)Cl)(C)C
• Title of publication: One pot oxidative N-S bond formation to access 2-sulfenylimine chromenes.
• Authors of publication: Kale, Ashok; Chennapuram, Madhu; Bingi, Chiranjeevi; Nanubolu, Jagadeesh Babu; Atmakur, Krishnaiah
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 582 - 589
• a: 16.6008 ± 0.0008 Å
• b: 13.5612 ± 0.0007 Å
• c: 21.8151 ± 0.0011 Å
• α: 90°
• β: 106.926 ± 0.001°
• γ: 90°
• Cell volume: 4698.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0842
• Residual factor for significantly intense reflections: 0.0633
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No