Information card for entry 7061766

Structure parameters

• Formula: C14 H10 Cl N5 O S
• Calculated formula: C14 H10 Cl N5 O S
• SMILES: S1C2N(N=C1)C(=O)c1ncn(c1N=2)CCc1ccc(Cl)cc1
• Title of publication: Regiospecific route to N9-alkylated thioxanthines
• Authors of publication: Savateev, Konstantin V.; Fedotov, Victor V.; Slepukhin, Pavel A.; Ulomsky, Evgeniy N.; Rusinov, Vladimir L.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 36
• Pages of publication: 17145 - 17148
• a: 12.0095 ± 0.0012 Å
• b: 9.0931 ± 0.0005 Å
• c: 14.16 ± 0.0011 Å
• α: 90°
• β: 109.568 ± 0.011°
• γ: 90°
• Cell volume: 1457 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• 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: 0.1013
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.1761
• Weighted residual factors for all reflections included in the refinement: 0.2286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No