Information card for entry 2020283

Structure parameters

• Chemical name: 6<i>H</i>-Spiro[pyrazolo[1,5-<i>c</i>]quinazoline-5,4'-thiochroman]
• Formula: C18 H15 N3 S
• Calculated formula: C18 H15 N3 S
• SMILES: c1cnn2C3(Nc4ccccc4c12)CCSc1ccccc31
• Title of publication: (5<i>RS</i>)-6<i>H</i>-Spiro[pyrazolo[1,5-<i>c</i>]quinazoline-5,4'-thiochroman]: efficient synthesis under mild conditions, molecular structure and supramolecular assembly
• Authors of publication: Quiroga, Jairo; Gálvez, Jaime; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 11
• a: 12.5223 ± 0.0008 Å
• b: 7.6646 ± 0.0004 Å
• c: 15.1729 ± 0.0013 Å
• α: 90°
• β: 101.044 ± 0.004°
• γ: 90°
• Cell volume: 1429.3 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0596
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes