Information card for entry 2021619

Structure parameters

• Chemical name: Ethyl 2-{(<i>Z</i>)-2-{(<i>Z</i>)-[(1a<i>R</i>,5a<i>R</i>,9a<i>S</i>)-1,1-dichloro-1a,5,5,7-tetramethyl-1a,2,3,4,5,5a,8,9-octahydro-1<i>H</i>-benzo[<i>a</i>]cyclopropa[<i>b</i>][7]annulen-8-ylidene]hydrazono}-4-oxothiazolidin-3-yl)acetate
• Formula: C23 H31 Cl2 N3 O3 S
• Calculated formula: C23 H31 Cl2 N3 O3 S
• SMILES: ClC1(Cl)[C@@]2(CCCC([C@H]3C=C(/C(=N/N=C4\SCC(=O)N4CC(=O)OCC)C[C@@]123)C)(C)C)C
• Title of publication: Hemisynthesis, crystal structure and inhibitory effect of sesquiterpenic thiosemicarbazones and thiazolidin-4-ones on the corrosion behaviour of stainless steel in 1<i>M</i> H~2~SO~4~ solution
• Authors of publication: Bimoussa, Abdoullah; Koumya, Yassine; Abouelfida, Abdesselam; Ait Itto, Moulay Youssef; Benyaich, Abdelaziz; Mentre, Olivier; Ketatni, El Mostafa; Auhmani, Aziz; Auhmani, Abdelwahed
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• a: 10.2769 ± 0.0007 Å
• b: 12.2445 ± 0.0007 Å
• c: 20.0804 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2526.8 ± 0.3 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 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: 0.0633
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No