Crystallography Open Database

Information card for entry 4029883

Preview

Coordinates	4029883.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H9 Br O
Calculated formula	C10 H9 Br O
SMILES	c1(cc2[C@@H](CC(=C)c2cc1)O)Br
Title of publication	Palladium/ClickFerrophos-Catalyzed Asymmetric Domino Allylstannylation-Heck Reaction of o-Formylaryl Triflate.
Authors of publication	Tada, Atsuo; Tokoro, Yuichiro; Fukuzawa, Shin-Ichi
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	17
Pages of publication	7905 - 7909
a	4.8383 ± 0.0008 Å
b	16.347 ± 0.003 Å
c	23.195 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1834.5 ± 0.6 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0803
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1059
Weighted residual factors for all reflections included in the refinement	0.1226
Goodness-of-fit parameter for all reflections included in the refinement	0.919
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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