Crystallography Open Database

Information card for entry 2021619

2021618 << 2021619 >> 2021620

Preview

Coordinates	2021619.cif
Original IUCr paper	HTML

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 Å³
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 F_obs	No

Version history

Revision	Date	Message	Files
215171 (current)	2019-05-15	cif/ hkl/ Adding structures of 2021619 via cif-deposit CGI script.	2021619.cif