Information card for entry 2243031

Structure parameters

• Chemical name: 6-(3-Nitrophenyl)-7-phenyl-5-thia-7-azaspiro[2.6]nonan-8-one
• Formula: C19 H18 N2 O3 S
• Calculated formula: C19 H18 N2 O3 S
• SMILES: C1(c2cccc(c2)N(=O)=O)N(C(=O)CC2(CS1)CC2)c1ccccc1
• Title of publication: Crystal structures of two isomeric 2-aryl-3-phenyl-1,3-thiazepan-4-ones
• Authors of publication: Yennawar, Hemant P.; Peterson, Samuel D.; Silverberg, Lee J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 8
• Pages of publication: 1270 - 1273
• a: 16.993 ± 0.004 Å
• b: 9.955 ± 0.002 Å
• c: 21.243 ± 0.005 Å
• α: 90°
• β: 99.531 ± 0.004°
• γ: 90°
• Cell volume: 3544 ± 1.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.15 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: 0.1687
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1554
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes