Information card for entry 7156497

Structure parameters

• Formula: C21 H21 N O4 S
• Calculated formula: C21 H21 N O4 S
• Title of publication: A cascade synthesis of S-allyl benzoylcarbamothioates via Mumm-type rearrangement.
• Authors of publication: Dahiya, Anjali; Ali, Wajid; Alam, Tipu; Patel, Bhisma K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 42
• Pages of publication: 7787 - 7791
• a: 5.2634 ± 0.0005 Å
• b: 12.909 ± 0.002 Å
• c: 14.964 ± 0.002 Å
• α: 73.896 ± 0.014°
• β: 89.385 ± 0.01°
• γ: 80.113 ± 0.011°
• Cell volume: 961.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1253
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No