Information card for entry 4034561

Structure parameters

• Formula: C25 H17 N O2 S
• Calculated formula: C25 H17 N O2 S
• SMILES: s1c2c3ccccc3c3n(c4cccc(c4c3c2c2ccccc12)C(=O)O)CC
• Title of publication: Bay-Substituted Thiaza[5]helicenes: Synthesis and Implications on Structural and Spectroscopic Properties.
• Authors of publication: Daniels, Mathias; de Jong, Flip; Vandermeeren, Tom; Van Meervelt, Luc; Van der Auweraer, Mark; Dehaen, Wim
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 21
• Pages of publication: 13528 - 13539
• a: 15.0652 ± 0.0003 Å
• b: 12.5113 ± 0.0003 Å
• c: 19.6794 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3709.28 ± 0.15 ų
• Cell temperature: 293.6 ± 0.19 K
• Ambient diffraction temperature: 293.6 ± 0.19 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No