Information card for entry 7063539

Structure parameters

• Formula: C21 H17 N O6 S
• Calculated formula: C21 H17 N O6 S
• Title of publication: Regioselective alkenylation of masked carboxylic acid derivatives of coumarins with acrylates via oxidative C(sp2)–C(sp2) cross-coupling
• Authors of publication: Chaitanya, Kalakonda Raga; Ambala, Srinivas; Kodiripaka, Bheeshma Geetanjali; Babu, Bathini Nagendra
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• a: 18.2329 ± 0.0019 Å
• b: 7.2566 ± 0.0008 Å
• c: 15.731 ± 0.002 Å
• α: 90°
• β: 113.051 ± 0.005°
• γ: 90°
• Cell volume: 1915.2 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0934
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No