Information card for entry 1540412

Structure parameters

• Formula: C29 H24 N2 O2 Se
• Calculated formula: C29 H24 N2 O2 Se
• SMILES: C1(N([C@H](C(=O)OC)Cc2ccccc2)C(c2ccc3c(c2)cccc3)=C[Se]1)=Nc1ccccc1
• 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: 8.7794 ± 0.0003 Å
• b: 14.6701 ± 0.0004 Å
• c: 37.5122 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4831.4 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No