Crystallography Open Database

Information card for entry 7159746

Preview

Coordinates	7159746.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H24 Br N O4 S
Calculated formula	C22 H24 Br N O4 S
Title of publication	Highly effective and selective FeBr<sub>3</sub>-promoted deuterium bromination/cyclization of 1,<i>n</i>-enynes.
Authors of publication	Li, Ping; Du, Zhongjian; Wu, Baofeng; Zhao, Xin; You, Yang'en
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	5
Pages of publication	959 - 964
a	26.5945 ± 0.0008 Å
b	6.1407 ± 0.0002 Å
c	13.3679 ± 0.0004 Å
α	90°
β	103.498 ± 0.001°
γ	90°
Cell volume	2122.79 ± 0.11 Å³
Cell temperature	101 K
Ambient diffraction temperature	101 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0373
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0929
Weighted residual factors for all reflections included in the refinement	0.093
Goodness-of-fit parameter for all reflections included in the refinement	1.108
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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