Information card for entry 7131361

Structure parameters

• Chemical name: 2-(1H-indol-2-yl)-5-methyl-4,5-dihydro-1,3-selenazole
• Formula: C12 H12 N2 Se
• Calculated formula: C12 H12 N2 Se
• SMILES: [Se]1C(=NCC1C)c1[nH]c2c(c1)cccc2
• Title of publication: <i>Exo-trig</i> selenocyclization of secondary allylic carboxamides using Woollins' reagent: <i>en route</i> to 2,5-disubstituted selenazolines.
• Authors of publication: Makhal, Priyanka N.; Dannarm, Srinivas Reddy; Shaikh, Arbaz Sujat; Ahmed, Rezwan; Chilvery, Shrilekha; Dayare, Lahu N.; Sonti, Rajesh; Godugu, Chandraiah; Kaki, Venkata Rao
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 25
• Pages of publication: 3767 - 3770
• a: 14.9055 ± 0.0007 Å
• b: 11.0509 ± 0.0005 Å
• c: 14.9065 ± 0.0007 Å
• α: 90°
• β: 104.625 ± 0.005°
• γ: 90°
• Cell volume: 2375.8 ± 0.2 ų
• Cell temperature: 299.38 ± 0.17 K
• Ambient diffraction temperature: 299.38 ± 0.17 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: 0.2186
• Residual factor for significantly intense reflections: 0.1466
• Weighted residual factors for significantly intense reflections: 0.3745
• Weighted residual factors for all reflections included in the refinement: 0.4123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No