Information card for entry 7154219

Structure parameters

• Formula: C17 H16 N2 O2 S
• Calculated formula: C17 H16 N2 O2 S
• SMILES: COC(=O)CC1c2ccccc2NC(=S)N1c1ccccc1
• Title of publication: Pd-catalyzed Heck-conjoined amidation and concomitant chemoselective Michael-addition: an efficient tandem approach to highly functionalized tetrahydroquinazolines from o-haloanilines.
• Authors of publication: Saunthwal, Rakesh K.; Patel, Monika; Danodia, Abhinandan K.; Verma, Akhilesh K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 1521 - 1530
• a: 9.751 ± 0.005 Å
• b: 18.905 ± 0.005 Å
• c: 16.646 ± 0.005 Å
• α: 90 ± 0.005°
• β: 92.408 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3066 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No