Crystallography Open Database

Information card for entry 7116104

Preview

Coordinates	7116104.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(5-hydroxy-4-methyl-2-(4-methyl-3-nitropyrrolidin-2-yl)-1,2,3,6-tetrahydro-[1,1'-biphenyl]-3-yl)ethyl 2-methylbenzoate
Formula	C27 H27 Br N2 O5
Calculated formula	C27 H27 Br N2 O5
Title of publication	Trienamine-mediated asymmetric [4+2]-cycloaddition of alpha,beta-unsaturated ester surrogates applying 4-nitro-5-styrylisoxazoles
Authors of publication	Yang Li; Francisco Javier Lopez-Delgado; Danny Kaare Bech Jorgensen; Rune Pagh Nielsen; Hao Jiang; Karl Anker Jorgensen
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	15689
a	5.8905 ± 0.00007 Å
b	23.7962 ± 0.0003 Å
c	9.09712 ± 0.00012 Å
α	90°
β	102.961 ± 0.0013°
γ	90°
Cell volume	1242.67 ± 0.03 Å³
Cell temperature	99.99 ± 0.1 K
Ambient diffraction temperature	99.99 ± 0.1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0518
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1333
Weighted residual factors for all reflections included in the refinement	0.1355
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180275 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/61.	7116104.cif
129046	2014-12-24	cif/ Adding structures of 7116104 via cif-deposit CGI script.	7116104.cif