Information card for entry 2240236

Structure parameters

• Common name: 14156a
• Chemical name: (1<i>S</i>,2<i>R</i>,6<i>R</i>,7<i>R</i>,8<i>S</i>,12<i>S</i>)-4,10,17-Triphenyl-15-thia-4,10-diazapentacyclo[5.5.5.0^1,16^.0^2,6^.0^8,12^]heptadeca-13,16-diene-3,5,9,11-tetrone <i>p</i>-xylene hemisolvate
• Formula: C36 H27 N2 O4 S
• Calculated formula: C36 H27 N2 O4 S
• SMILES: C123[C@@H]4C(=O)N(C(=O)[C@@H]4C(C(=C2SC=C1)c1ccccc1)[C@@H]1C(=O)N(C(=O)[C@H]31)c1ccccc1)c1ccccc1.c1cc(ccc1C)C.C123[C@H]4C(=O)N(C(=O)[C@H]4C([C@H]4C(=O)N(C(=O)[C@@H]14)c1ccccc1)C(=C3SC=C2)c1ccccc1)c1ccccc1
• Title of publication: Crystal structure of (1<i>S</i>,2<i>R</i>,6<i>R</i>,7<i>R</i>,8<i>S</i>,12<i>S</i>)-4,10,17-triphenyl-15-thia-4,10-diazapentacyclo[5.5.5.0^1,16^.0^2,6^.0^8,12^]heptadeca-13,16-diene-3,5,9,11-tetrone <i>p</i>-xylene hemisolvate
• Authors of publication: Noland, Wayland E.; Kroll, Neil J.; Huisenga, Matthew P.; Yue, Ruixian A.; Lang, Simon B.; Klein, Nathan D.; Tritch, Kenneth J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• Pages of publication: 550 - 554
• a: 10.5944 ± 0.0014 Å
• b: 26.529 ± 0.004 Å
• c: 10.4286 ± 0.0014 Å
• α: 90°
• β: 99.675 ± 0.002°
• γ: 90°
• Cell volume: 2889.4 ± 0.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0454
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes