Crystallography Open Database

Information card for entry 1503761

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Coordinates	1503761.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H20 Br N O
Calculated formula	C17 H20 Br N O
SMILES	Brc1ccc(cc1)C(C(C)C)N(Cc1ccccc1)O
Title of publication	Indium (zinc)-copper-mediated Barbier-type alkylation reaction of nitrones in water: synthesis of amines and hydroxylamines.
Authors of publication	Yang, Yong-Sheng; Shen, Zhi-Liang; Loh, Teck-Peng
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	6
Pages of publication	1209 - 1212
a	29.9907 ± 0.0003 Å
b	29.9907 ± 0.0003 Å
c	9.3564 ± 0.0002 Å
α	90°
β	90°
γ	120°
Cell volume	7288.07 ± 0.19 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0747
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1666
Weighted residual factors for all reflections included in the refinement	0.1732
Goodness-of-fit parameter for all reflections included in the refinement	1.184
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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