Information card for entry 7251742

Structure parameters

• Formula: C21 H15 N O4 S
• Calculated formula: C21 H15 N O4 S
• Title of publication: A regioselective sustainable neat approach to naphtho[2,3-<i>b</i>]thiophene-4,9-dione: detailed mechanistic study and DFT analysis.
• Authors of publication: Manik, Soumen K.; Ali, Sk Asraf; Sepay, Nayim; Deb, Aniruddha; Shit, Manik; Barik, Paritosh; Rath, Jyotirmoy; Maity, Kankan K.; Pal, Sudhir C.; Samanta, Shubhankar; Hazra, Nirmal K.
• Journal of publication: RSC advances
• Year of publication: 2026
• Journal volume: 16
• Journal issue: 7
• Pages of publication: 6090 - 6105
• a: 10.5042 ± 0.0004 Å
• b: 11.6247 ± 0.0004 Å
• c: 14.2377 ± 0.0006 Å
• α: 90°
• β: 93.995 ± 0.004°
• γ: 90°
• Cell volume: 1734.32 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0373
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No