Crystallography Open Database

Information card for entry 7062207

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Coordinates	7062207.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H30 N2 O5 S
Calculated formula	C21 H30 N2 O5 S
Title of publication	Permanganate oxidation of α,β-unsaturated carbonyls to vicinal tricarbonyls
Authors of publication	Qi, Yue; Yin, Zhixiao; Wen, Xiangxiang; Wang, Chao; Zong, Lili
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	7
Pages of publication	3249 - 3254
a	11.8685 ± 0.0005 Å
b	7.18 ± 0.0003 Å
c	13.3562 ± 0.0004 Å
α	90°
β	102.954 ± 0.004°
γ	90°
Cell volume	1109.19 ± 0.08 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0381
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0868
Weighted residual factors for all reflections included in the refinement	0.0892
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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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