Information card for entry 7248059

Structure parameters

• Formula: C16 H15 Cl N4 O3 S2
• Calculated formula: C16 H15 Cl N4 O3 S2
• SMILES: S1(=O)(=O)N=C(Sc2cc(Cl)c(cc12)C)/N=C(Nc1ccc(OC)cc1)/N
• Title of publication: Molecular Editing of NSC-666719 Enabling Discovery of benzodithiazinedioxide-guanidines as Anticancer Agents
• Authors of publication: Krishna Rao, Vajja; Paul, Subarno; Gulkis, Mitchell; Shen, Zhihang; Nair, Haritha; Singh, Amandeep; Li, Chenglong; Sharma, Arun K.; Çağlayan, Melike; Das, Chinmay; Das, Biswajit; Kundu, Chanakya Nath; Narayan, Satya; Guchhait, Sankar Kumar
• Journal of publication: RSC Medicinal Chemistry
• Year of publication: 2024
• a: 25.8739 ± 0.0006 Å
• b: 9.36039 ± 0.00017 Å
• c: 14.3273 ± 0.0003 Å
• α: 90°
• β: 94.12 ± 0.002°
• γ: 90°
• Cell volume: 3460.96 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0435
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No