Information card for entry 7134645

Structure parameters

• Formula: C21 H17 N O3 S
• Calculated formula: C21 H17 N O3 S
• Title of publication: Divergent [3+2] annulations of oxime acetates with thioaurones/aurones leading to benzothiazino-/benzoyl-pyrroles
• Authors of publication: Reddy, Chada Raji; Enagandhula, Damodar; Ramaraju, Andhavaram; Shivakrishna, Avula; Adepu, Raju
• Journal of publication: Chemical Communications
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 55
• Pages of publication: 10162 - 10165
• a: 9.7767 ± 0.0007 Å
• b: 13.9453 ± 0.0008 Å
• c: 14.5788 ± 0.0009 Å
• α: 103.754 ± 0.002°
• β: 99.474 ± 0.002°
• γ: 108.72 ± 0.002°
• Cell volume: 1764.7 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1291
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1399
• Weighted residual factors for all reflections included in the refinement: 0.1815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No