Information card for entry 7060772

Structure parameters

• Formula: C16 H18 N6 O2 S
• Calculated formula: C16 H18 N6 O2 S
• SMILES: S1C2=NN[C@H]3N(C(=O)N([C@H]3N2C(=O)/C1=C/c1cnccc1)CC)CC.S1C2=NN[C@@H]3N(C(=O)N([C@@H]3N2C(=O)/C1=C/c1cnccc1)CC)CC
• Title of publication: Synthesis and evaluation of the antiproliferative activity of new heterylmethylidene derivatives of imidazothiazolotriazinones
• Authors of publication: Izmest'ev, Alexei N.; Gazieva, Galina A.; Anikina, Lada V.; Pukhov, Sergey A.; Karnoukhova, Valentina A.; Kolotyrkina, Natalya G.; Kravchenko, Angelina N.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 27
• Pages of publication: 12271 - 12285
• a: 14.3997 ± 0.0009 Å
• b: 14.7521 ± 0.0009 Å
• c: 7.6031 ± 0.0005 Å
• α: 90°
• β: 96.091 ± 0.001°
• γ: 90°
• Cell volume: 1605.98 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0444
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No