Information card for entry 7154370

Structure parameters

• Formula: C11 H10 N2 O S
• Calculated formula: C11 H10 N2 O S
• SMILES: S1C2=NCCCN2C(=O)c2c1cccc2
• Title of publication: Investigations of possible prodrug structures for 2-(2-mercaptophenyl)tetrahydropyrimidines: reductive conversion from anti-HIV agents with pyrimidobenzothiazine and isothiazolopyrimidine scaffolds.
• Authors of publication: Okazaki, Shiho; Oishi, Shinya; Mizuhara, Tsukasa; Shimura, Kazuya; Murayama, Hiroto; Ohno, Hiroaki; Matsuoka, Masao; Fujii, Nobutaka
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 16
• Pages of publication: 4706 - 4713
• a: 10.7456 ± 0.0006 Å
• b: 10.9466 ± 0.0006 Å
• c: 16.6473 ± 0.0007 Å
• α: 90°
• β: 97.4225 ± 0.0014°
• γ: 90°
• Cell volume: 1941.78 ± 0.17 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No