Information card for entry 7161145

Structure parameters

• Formula: C21 H21 Br N2 O4 S
• Calculated formula: C19 H15 Br N2 O3
• Title of publication: Utility of α-halodicyclopentadienones for the synthesis of novel fused heterocycles.
• Authors of publication: Lal, Sohan; Tejashree, Gangavara L.; Das, Dipankar; Ganguly, Bishwajit; Chowdhury, Arindrajit; Namboothiri, Irishi N. N.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2026
• Journal volume: 24
• Journal issue: 21
• Pages of publication: 4463 - 4476
• a: 9.4144 ± 0.0004 Å
• b: 9.578 ± 0.0004 Å
• c: 12.3679 ± 0.0005 Å
• α: 111.479 ± 0.004°
• β: 95.22 ± 0.003°
• γ: 101.94 ± 0.003°
• Cell volume: 998.15 ± 0.08 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0403
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No