Information card for entry 2229604

Structure parameters

• Chemical name: 4-Hydroxy-6-(4-methoxyphenyl)-4-phenyl-1,3-diazinane-2-thione
• Formula: C17 H18 N2 O2 S
• Calculated formula: C17 H18 N2 O2 S
• SMILES: S=C1N[C@H](C[C@](O)(N1)c1ccccc1)c1ccc(OC)cc1.S=C1N[C@@H](C[C@@](O)(N1)c1ccccc1)c1ccc(OC)cc1
• Title of publication: 4-Hydroxy-6-(4-methoxyphenyl)-4-phenyl-1,3-diazinane-2-thione
• Authors of publication: Devarajegowda, H. C.; Roopashree, K. R.; Mohammed, Irfan Ali; Mahalakshmi; Sankolli, Ravish
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o815
• a: 12.6016 ± 0.0003 Å
• b: 6.3375 ± 0.0001 Å
• c: 20.6637 ± 0.0004 Å
• α: 90°
• β: 97.89 ± 0.002°
• γ: 90°
• Cell volume: 1634.64 ± 0.06 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0693
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes