Information card for entry 7247339

Structure parameters

• Formula: C17 H13 Br N2 O2
• Calculated formula: C17 H13 Br N2 O2
• Title of publication: Design, synthesis, X-ray crystal structures, anticancer, DNA binding, and molecular modelling studies of pyrazole–pyrazoline hybrid derivatives
• Authors of publication: Rana, Manish; Hungyo, Hungharla; Parashar, Palak; Ahmad, Shaban; Mehandi, Rabiya; Tandon, Vibha; Raza, Khalid; Assiri, Mohammed A.; Ali, Tarik E.; El-Bahy, Zeinhom M.; Rahisuddin,
• Journal of publication: RSC Advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 38
• Pages of publication: 26766 - 26779
• a: 9.348 ± 0.002 Å
• b: 9.793 ± 0.002 Å
• c: 16.366 ± 0.004 Å
• α: 87.493 ± 0.006°
• β: 87.318 ± 0.006°
• γ: 84.676 ± 0.006°
• Cell volume: 1489 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0424
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No