Information card for entry 2010860

Structure parameters

• Formula: C8 H13 N3 O2 S
• Calculated formula: C8 H13 N3 O2 S
• SMILES: S1CCOCCOCCn2c1ncn2
• Title of publication: 1,2,4-Triazolo[2,3-<i>h</i>]-7,9-thiaza-11-crown-4
• Authors of publication: Lazrak, Fatima; Essassi, El-Mokhtar; El-Bali, Brahim; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 4
• Pages of publication: e164 - e164
• a: 8.23 ± 0.001 Å
• b: 15.423 ± 0.002 Å
• c: 8.476 ± 0.001 Å
• α: 90°
• β: 113.81 ± 0.03°
• γ: 90°
• Cell volume: 984.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.064
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes