Information card for entry 7250958

Structure parameters

• Formula: C22 H21 Br N2 O6
• Calculated formula: C22 H21 Br N2 O6
• Title of publication: pTSA-catalyzed synthesis of functionalized chromeno[2,3-d]pyrimidine/chromeno[4,3-b]chromene derivatives via one-pot three component reaction: mechanistic insights and variable temperature NMR studies to investigate restricted bond rotation
• Authors of publication: Singh Tanwer, Yogesh Bhaskar; Sourabh, Suman; Bhunia, Sabyasachi; Pal, Sanchari; Das, Debjit
• Journal of publication: RSC Advances
• Year of publication: 2025
• Journal volume: 15
• Journal issue: 44
• Pages of publication: 37090 - 37098
• a: 7.8555 ± 0.0002 Å
• b: 11.8073 ± 0.0003 Å
• c: 12.6358 ± 0.0003 Å
• α: 68.39 ± 0.001°
• β: 73.555 ± 0.001°
• γ: 82.248 ± 0.001°
• Cell volume: 1044.43 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1377
• Weighted residual factors for all reflections included in the refinement: 0.157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No