Information card for entry 7128059

Structure parameters

• Formula: C16 H10 O2 S2
• Calculated formula: C16 H10 O2 S2
• Title of publication: Copper-catalyzed domino synthesis of multi-substituted benzo[b]thiophene through radical cyclization using xanthate as a sulfur surrogate.
• Authors of publication: Sundaravelu, Nallappan; Singha, Tushar; Nandy, Anuradha; Sekar, Govindasamy
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 37
• Pages of publication: 4512 - 4515
• a: 6.9373 ± 0.0003 Å
• b: 9.0024 ± 0.0004 Å
• c: 11.0434 ± 0.0005 Å
• α: 88.3339 ± 0.0018°
• β: 86.4577 ± 0.0018°
• γ: 76.6509 ± 0.0016°
• Cell volume: 669.69 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No