Information card for entry 7063151

Structure parameters

• Formula: C29 H31 N5 O5 S Zn
• Calculated formula: C27 H28 N4 O5 S Zn
• SMILES: [Zn]12(OC(=O)c3[n]1c1ccccc1cc3)(OC(=O)c1[n]2c2ccccc2cc1)/[NH]=C(/N1CCSCC1)C.OC
• Title of publication: Piperidine and piperazine analogs in action: zinc(ii)-mediated formation of amidines
• Authors of publication: Podjed, Nina; Košmrlj, Janez; Modec, Barbara
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 19
• Pages of publication: 8844 - 8859
• a: 7.6502 ± 0.0002 Å
• b: 13.4372 ± 0.0004 Å
• c: 14.9144 ± 0.0004 Å
• α: 82.689 ± 0.002°
• β: 80.642 ± 0.002°
• γ: 76.138 ± 0.002°
• Cell volume: 1462.45 ± 0.07 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No