Information card for entry 2215359

Structure parameters

• Chemical name: 2-Bromo-3-ethoxy-3-[4-(methylsulfanyl)phenyl]-1-[3-(<i>p</i>-tolyl)-4-\ sydnonyl]propan-1-one
• Formula: C21 H21 Br N2 O4 S
• Calculated formula: C21 H21 Br N2 O4 S
• SMILES: Br[C@@H](C(=O)C1=N(=NOC1=O)c1ccc(cc1)C)[C@H](OCC)c1ccc(SC)cc1.Br[C@H](C(=O)C1=N(=NOC1=O)c1ccc(cc1)C)[C@@H](OCC)c1ccc(SC)cc1
• Title of publication: 2-Bromo-3-ethoxy-3-[4-(methylsulfanyl)phenyl]-1-[3-(<i>p</i>-tolyl)-4-sydnonyl]propan-1-one
• Authors of publication: S. J. Prathap; Satheesha Rai Nooji; Balakrishna Kalluraya; T. N. Guru Row
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o3976 - o3976
• a: 24.42 ± 0.003 Å
• b: 12.3883 ± 0.0013 Å
• c: 18.3113 ± 0.0019 Å
• α: 90°
• β: 127.564 ± 0.001°
• γ: 90°
• Cell volume: 4391.1 ± 0.8 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0628
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes