Crystallography Open Database

Information card for entry 7153648

Preview

Coordinates	7153648.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H15 Br O2
Calculated formula	C17 H15 Br O2
SMILES	Brc1ccc(C(=O)C[C@@H]2Oc3c(CC2)cccc3)cc1
Title of publication	Asymmetric chroman synthesis via an intramolecular oxy-Michael addition by bifunctional organocatalysts.
Authors of publication	Miyaji, Ryota; Asano, Keisuke; Matsubara, Seijiro
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	1
Pages of publication	119 - 122
a	9.3648 ± 0.0015 Å
b	6.0541 ± 0.001 Å
c	12.676 ± 0.002 Å
α	90°
β	90.287 ± 0.006°
γ	90°
Cell volume	718.7 ± 0.2 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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 significantly intense reflections	0.0697
Weighted residual factors for all reflections included in the refinement	0.1151
Goodness-of-fit parameter for all reflections included in the refinement	0.971
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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