Information card for entry 7158157

Structure parameters

• Formula: C26 H21 N3 O S
• Calculated formula: C26 H21 N3 O S
• 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: 8.6611 ± 0.0003 Å
• b: 13.0943 ± 0.0003 Å
• c: 10.2975 ± 0.0003 Å
• α: 90°
• β: 110.729 ± 0.003°
• γ: 90°
• Cell volume: 1092.25 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0275
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections included in the refinement: 0.0626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No