Information card for entry 4033497

Structure parameters

• Chemical name: ± ((2R,3R)-5-(dimethylamino)-4-nitro-3-phenyl-2,3-dihydrothiophen-2-yl) (phenyl)methanone
• Formula: C19 H18.25 N2 O3.12 S
• Calculated formula: C19 H18.25 N2 O3.125 S
• Title of publication: (3+2) Cycloadditions of Thiouronium Ylides: A Room-Temperature, One-Pot Approach to Dihydrothiophenes.
• Authors of publication: Neuhaus, James D.; Angyal, Peter; Oost, Rik; Maulide, Nuno
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 4
• Pages of publication: 2479 - 2485
• a: 10.2656 ± 0.001 Å
• b: 10.2864 ± 0.001 Å
• c: 18.0426 ± 0.0018 Å
• α: 78.82 ± 0.004°
• β: 76.003 ± 0.004°
• γ: 68.308 ± 0.004°
• Cell volume: 1706.2 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0354
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No