Information card for entry 7242256

Structure parameters

• Formula: C18 H16 Br N5 O
• Calculated formula: C18 H16 Br N5 O
• Title of publication: Synthesis and biological evaluation of the new ring system benzo[f]pyrimido[1,2-d][1,2,3]triazolo[1,5-a][1,4]diazepine and its cycloalkane and cycloalkene condensed analogues
• Authors of publication: El Haimer, Mohamed; Palkó, Márta; Haukka, Matti; Gajdács, Márió; Zupkó, István; Fülöp, Ferenc
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 12
• Pages of publication: 6952 - 6957
• a: 21.0136 ± 0.0003 Å
• b: 8.3987 ± 0.0001 Å
• c: 18.1668 ± 0.0003 Å
• α: 90°
• β: 100.948 ± 0.002°
• γ: 90°
• Cell volume: 3147.85 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0233
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.0557
• Weighted residual factors for all reflections included in the refinement: 0.057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No