Information card for entry 7231820

Structure parameters

• Formula: C14 H17 N3 O3 S
• Calculated formula: C14 H17 N3 O3 S
• Title of publication: A variable-temperature X-ray diffraction and theoretical study of conformational polymorphism in a complex organic molecule (DTC)
• Authors of publication: Gionda, Andrea; Macetti, Giovanni; Loconte, Laura; Rizzato, Silvia; Orlando, Ahmed M.; Gatti, Carlo; Lo Presti, Leonardo
• Journal of publication: RSC Advances
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 67
• Pages of publication: 38445
• a: 8.5506 ± 0.0001 Å
• b: 13.2506 ± 0.0002 Å
• c: 13.0615 ± 0.0002 Å
• α: 90°
• β: 95.062 ± 0.0007°
• γ: 90°
• Cell volume: 1474.1 ± 0.04 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0433
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No