Information card for entry 7064037

Structure parameters

• Chemical name: 1-((4-bromophenyl)sulfonyl)-2,3a-dimethyl-6-(prop-1-en-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzo[d]imidazole
• Formula: C18 H23 Br N2 O2 S
• Calculated formula: C18 H23 Br N2 O2 S
• Title of publication: Chemo-, regio-, and stereoselective heterocyclization of sulfonamides and d-limonene with solvent interception
• Authors of publication: Moskalik, Mikhail Yu.; Myasnikova, Valentina S.; Astakhova, Vera V.; Borodina, Tatyana N.; Zinchenko, Sergey V.; Shainyan, Bagrat A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2025
• Journal volume: 49
• Journal issue: 41
• Pages of publication: 18097 - 18102
• a: 9.3342 ± 0.0007 Å
• b: 10.5853 ± 0.0008 Å
• c: 19.8933 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1965.6 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 6
• 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: 0.0466
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No