Crystallography Open Database

Information card for entry 1556110

Preview

Coordinates	1556110.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(-)-(R)-3nb
Chemical name	(R)-(-)-6-Acetoxymethyl-2'-bromobiphenyl-2,3,4,5-tetrazcarboxylic acid tetramethyl ester
Formula	C23 H21 Br O10
Calculated formula	C23 H21 Br O10
SMILES	Brc1c(cccc1)c1c(c(c(c(c1C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)COC(=O)C
Title of publication	Enantioselective synthesis of axially chiral biaryls through rhodium-catalyzed complete intermolecular cross-cyclotrimerization of internal alkynes.
Authors of publication	Tanaka, Ken; Nishida, Goushi; Ogino, Masakazu; Hirano, Masao; Noguchi, Keiichi
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	14
Pages of publication	3119 - 3121
a	9.1105 ± 0.0007 Å
b	9.7461 ± 0.0009 Å
c	13.7386 ± 0.0011 Å
α	90°
β	101.569 ± 0.005°
γ	90°
Cell volume	1195.09 ± 0.17 Å³
Cell temperature	295 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	0.0305
Residual factor for significantly intense reflections	0.0287
Weighted residual factors for significantly intense reflections	0.078
Weighted residual factors for all reflections included in the refinement	0.0798
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
244972 (current)	2019-12-11	cif/ Corrected the value of the '_refine_diff_density_rms' data item in entries 1556108, 1556110, 1556114, 1556115, 1556116, 1556117, 4089334, 4350209 by removing an ASCII start of heading (SOH) symbol.	1556110.cif
243472	2019-11-26	cif/ Adding structures of 1556110 via cif-deposit CGI script.	1556110.cif