Crystallography Open Database

Information card for entry 4065718

Preview

Coordinates	4065718.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H13 Br O
Calculated formula	C19 H13 Br O
SMILES	Brc1cc2ccc3OC=C[C@@H](c3c2cc1)c1ccccc1
Title of publication	Ruthenium-Catalyzed Enantioselective [3+3] Cycloaddition of Propargylic Alcohols with 2-Naphthols
Authors of publication	Kanao, Keiichiro; Miyake, Yoshihiro; Nishibayashi, Yoshiaki
Journal of publication	Organometallics
Year of publication	2010
Journal volume	29
Journal issue	9
Pages of publication	2126
a	13.393 ± 0.004 Å
b	5.7699 ± 0.0018 Å
c	20.266 ± 0.006 Å
α	90°
β	107.784 ± 0.005°
γ	90°
Cell volume	1491.2 ± 0.8 Å³
Cell temperature	173.1 K
Ambient diffraction temperature	173.1 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 significantly intense reflections	0.0537
Weighted residual factors for all reflections included in the refinement	0.1564
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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