Information card for entry 1540414

Structure parameters

• Formula: C22 H23 Br N2 O2 S Se
• Calculated formula: C22 H23 Br N2 O2 S Se
• SMILES: Brc1ccc(C2N(/C([Se]C=2C)=N/c2ccccc2)[C@H](C(=O)OC)CCSC)cc1
• Title of publication: Regioselective one-pot three component synthesis of chiral 2-iminoselenazolines under sonication
• Authors of publication: Chang, Wong-Jin; Kulkarni, Manohar V.; Sun, Chung-Ming
• Journal of publication: RSC Advances
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 118
• Pages of publication: 97113 - 97120
• a: 11.244 ± 0.002 Å
• b: 7.6728 ± 0.0014 Å
• c: 12.837 ± 0.002 Å
• α: 90°
• β: 98.983 ± 0.004°
• γ: 90°
• Cell volume: 1093.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0201
• Residual factor for significantly intense reflections: 0.0177
• Weighted residual factors for significantly intense reflections: 0.0381
• Weighted residual factors for all reflections included in the refinement: 0.0386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No