Information card for entry 1540415

Structure parameters

• Formula: C16 H15 N Se
• Calculated formula: C16 H15 N Se
• SMILES: [Se]=C=NCCC(c1ccccc1)c1ccccc1
• 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: 14.8679 ± 0.0009 Å
• b: 10.004 ± 0.0006 Å
• c: 18.5854 ± 0.0011 Å
• α: 90°
• β: 98.871 ± 0.002°
• γ: 90°
• Cell volume: 2731.3 ± 0.3 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: 0.0409
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0575
• Weighted residual factors for all reflections included in the refinement: 0.0615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No