Information card for entry 7153028

Structure parameters

• Chemical name: 4-phenyl-7-(phenylthio)-5H-pyrrolo[3,2-d]pyrimidine
• Formula: C18 H13 N3 S
• Calculated formula: C18 H13 N3 S
• SMILES: n1cnc2c(c1c1ccccc1)[nH]cc2Sc1ccccc1
• Title of publication: Direct C-H sulfenylation of purines and deazapurines.
• Authors of publication: Klečka, Martin; Pohl, Radek; Cejka, Jan; Hocek, Michal
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2013
• Journal volume: 11
• Journal issue: 31
• Pages of publication: 5189 - 5193
• a: 6.8659 ± 0.0002 Å
• b: 18.4844 ± 0.0005 Å
• c: 11.9993 ± 0.0004 Å
• α: 90°
• β: 103.118 ± 0.003°
• γ: 90°
• Cell volume: 1483.12 ± 0.08 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0408
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for all reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.0467
• Weighted residual factors for all reflections included in the refinement: 0.0467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No