Information card for entry 2023516

Structure parameters

• Chemical name: Dimethyl 3-methyl-8-{[4-(trifluoromethyl)phenyl]sulfonyl}-7,8-dihydro-4<i>H</i>-4,6a-epoxybenzo[<i>b</i>]naphtho[1,8-<i>de</i>]azepine-5,6-dicarboxylate
• Formula: C29 H22 F3 N O7 S
• Calculated formula: C29 H22 F3 N O7 S
• Title of publication: Crystal structure and Hirshfeld surface analysis of dimethyl 3-methyl-8-{[4-(trifluoromethyl)phenyl]sulfonyl}-7,8-dihydro-4H-4,6a-epoxybenzo[b]naphtho[1,8-de]azepine-5,6-dicarboxylate
• Authors of publication: Burkin, Gleb M.; Annadurdyyeva, Selbi; Kutasevich, Alexandra G.; Guliyeva, Narmina A.; Hasanov, Khudayar I.; Akkurt, Mehmet; Manahelohe, Gizachew Mulugeta
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2025
• Journal volume: 81
• Journal issue: 6
• a: 7.6375 ± 0.0005 Å
• b: 11.0324 ± 0.0006 Å
• c: 30.2019 ± 0.0008 Å
• α: 90°
• β: 93.983 ± 0.001°
• γ: 90°
• Cell volume: 2538.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0386
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No