Crystallography Open Database

Information card for entry 4110201

Preview

Coordinates	4110201.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H21 Br O2
Calculated formula	C15 H21 Br O2
SMILES	C1(CCCC(CCC1)[C@H](c1ccc(cc1)Br)O)O
Title of publication	Asymmetric Sulfur Ylide Reactions with Boranes: Scope and Limitations, Mechanism and Understanding
Authors of publication	Guang Y. Fang; Olov A. Wallner; Nadia Di Blasio; Xavier Ginesta; Jeremy N. Harvey; Varinder K. Aggarwal
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	14632 - 14639
a	5.5792 ± 0.0001 Å
b	9.1278 ± 0.0003 Å
c	13.4765 ± 0.0003 Å
α	90°
β	95.89 ± 0.002°
γ	90°
Cell volume	682.68 ± 0.03 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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	0.0304
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0929
Weighted residual factors for all reflections included in the refinement	0.0971
Goodness-of-fit parameter for all reflections included in the refinement	0.819
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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