Information card for entry 7158158

Structure parameters

• Formula: C26 H21 N3 O2 S
• Calculated formula: C26 H21 N3 O2 S
• SMILES: S(=O)(c1nnn(c1c1c2ccccc2ccc1O)[C@H](C)c1ccccc1)c1ccccc1
• Title of publication: Synthesis of homochiral sulfanyl- and sulfoxide-substituted naphthyltriazoles and study of the conformational stability.
• Authors of publication: Vroemans, Robby; Ribone, Sergio R.; Thomas, Joice; Van Meervelt, Luc; Ollevier, Thierry; Dehaen, Wim
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 29
• Pages of publication: 6521 - 6526
• a: 6.8461 ± 0.0001 Å
• b: 15.7021 ± 0.0003 Å
• c: 21.1251 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2270.91 ± 0.07 ų
• Cell temperature: 100.03 ± 0.1 K
• Ambient diffraction temperature: 100.03 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No