Crystallography Open Database

Information card for entry 1576902

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Coordinates	1576902.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H29 Br O5
Calculated formula	C28 H29 Br O5
Title of publication	Electrochemically Cooperative Halogen Cation Delivery Enables Modular Electrophilic Haloesterification of Both Activated and Unactivated Alkenes
Authors of publication	Xu, Hehuan; Qian, Duo-Duo; Fan, Yi; Zhang, Jia-Jia; Guo, Chang-Le; Xu, Hai-Chao
Journal of publication	Chemical Science
Year of publication	2026
a	9.7657 ± 0.0004 Å
b	10.2109 ± 0.0004 Å
c	12.7242 ± 0.0007 Å
α	90°
β	102.499 ± 0.005°
γ	90°
Cell volume	1238.74 ± 0.1 Å³
Cell temperature	170 ± 0.1 K
Ambient diffraction temperature	170 ± 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	0.1558
Residual factor for significantly intense reflections	0.1362
Weighted residual factors for significantly intense reflections	0.3908
Weighted residual factors for all reflections included in the refinement	0.4017
Goodness-of-fit parameter for all reflections included in the refinement	1.662
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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