Crystallography Open Database

Information card for entry 7160633

Preview

Coordinates	7160633.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H30 O3 S2
Calculated formula	C22 H30 O3 S2
Title of publication	Asymmetric synthesis and biological evaluation of ottensinin and its analogues.
Authors of publication	Liang, Jun-Ting; Xu, Zichen; Xie, Yong-Bin; Chen, Wen-Tao; He, Yu-Tao; Hu, Ya-Jian
Journal of publication	Organic & biomolecular chemistry
Year of publication	2025
Journal volume	23
Journal issue	30
Pages of publication	7120 - 7123
a	7.0253 ± 0.0002 Å
b	7.5941 ± 0.0002 Å
c	20.2221 ± 0.0007 Å
α	90°
β	95.857 ± 0.003°
γ	90°
Cell volume	1073.23 ± 0.06 Å³
Cell temperature	169.99 ± 0.1 K
Ambient diffraction temperature	169.99 ± 0.1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0697
Residual factor for significantly intense reflections	0.0688
Weighted residual factors for significantly intense reflections	0.178
Weighted residual factors for all reflections included in the refinement	0.1796
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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