Crystallography Open Database

Information card for entry 4028979

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Coordinates	4028979.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H19 B Br2 O2
Calculated formula	C14 H19 B Br2 O2
SMILES	B1(c2c(CBr)cccc2CBr)OC(C)(C)C(C)(C)O1
Title of publication	The Leaving Group Strongly Affects H2O2-Induced DNA Cross-Linking by Arylboronates.
Authors of publication	Cao, Sheng; Wang, Yibin; Peng, Xiaohua
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	2
Pages of publication	501 - 508
a	10.995 ± 0.0005 Å
b	15.2779 ± 0.0007 Å
c	9.2804 ± 0.0004 Å
α	90°
β	94.845 ± 0.004°
γ	90°
Cell volume	1553.36 ± 0.12 Å³
Cell temperature	100.25 ± 0.1 K
Ambient diffraction temperature	100.25 ± 0.1 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0321
Residual factor for significantly intense reflections	0.024
Weighted residual factors for significantly intense reflections	0.0517
Weighted residual factors for all reflections included in the refinement	0.0554
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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