Crystallography Open Database

Information card for entry 7155461

Preview

Coordinates	7155461.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(S)-1-(6-Methoxybenzofuran-2-yl)-2-nitroethanol
Formula	C11 H11 N O5
Calculated formula	C11 H11 N O5
SMILES	O[C@@H](CN(=O)=O)c1oc2c(c1)ccc(OC)c2
Title of publication	Efficient synthesis of chiral benzofuryl β-amino alcohols via a catalytic asymmetric Henry reaction.
Authors of publication	Chen, Wei; Zhou, Zhao-Hui; Chen, Hong-Bin
Journal of publication	Organic & biomolecular chemistry
Year of publication	2017
Journal volume	15
Journal issue	6
Pages of publication	1530 - 1536
a	7.993 ± 0.004 Å
b	12.54 ± 0.005 Å
c	10.604 ± 0.004 Å
α	90°
β	102.751 ± 0.008°
γ	90°
Cell volume	1036.7 ± 0.8 Å³
Cell temperature	446 ± 2 K
Ambient diffraction temperature	446 ± 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	0.0865
Residual factor for significantly intense reflections	0.0657
Weighted residual factors for significantly intense reflections	0.1411
Weighted residual factors for all reflections included in the refinement	0.1532
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
203412 (current)	2017-11-21	cif/7 Fixing Z values and formulae accordingly.	7155461.cif
193888	2017-03-05	cif/ Updating files of 7155461, 7155462 Original log message: Adding full bibliography for 7155461--7155462.cif.	7155461.cif
190697	2017-01-19	cif/ Adding structures of 7155461, 7155462 via cif-deposit CGI script.	7155461.cif