Information card for entry 1503360

Structure parameters

• Formula: C24 H18 N4 O S
• Calculated formula: C24 H18 N4 O S
• SMILES: S1[C@@H](C(=O)/C1=C/c1ccccc1)[C@H]1N=C(NN=C1c1ccccc1)c1ncccc1.S1[C@H](C(=O)/C1=C/c1ccccc1)[C@@H]1N=C(NN=C1c1ccccc1)c1ncccc1
• Title of publication: Cyclopenta[b]pyrroles from triazines: synthetic and mechanistic studies.
• Authors of publication: Ye, Long; Haddadin, Makhluf J.; Lodewyk, Michael W.; Ferreira, Andrew J.; Fettinger, James C.; Tantillo, Dean J.; Kurth, Mark J.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 1
• Pages of publication: 164 - 167
• a: 5.4666 ± 0.0003 Å
• b: 22.2114 ± 0.0012 Å
• c: 16.1329 ± 0.0009 Å
• α: 90°
• β: 97.696 ± 0.001°
• γ: 90°
• Cell volume: 1941.23 ± 0.18 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 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 all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No