Crystallography Open Database

Information card for entry 1505955

Preview

Coordinates	1505955.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H67 N2 O10 P S2
Calculated formula	C54 H67 N2 O10 P S2
SMILES	O1P(=O)(Oc2c(c3c1c(cc(c3)C(C)(C)C)[C@H]1OC[C@H](N1S(=O)(=O)c1c(cc(cc1C)C)C)CC)cc(cc2[C@H]1OC[C@H](N1S(=O)(=O)c1c(cc(cc1C)C)C)CC)C(C)(C)C)Oc1ccccc1
Title of publication	3,3'-oxazolidinyl-substituted 2,2'-biphenyldiols: novel tropos ligands with a large induction on the chiral axis.
Authors of publication	Wünnemann, Stefan; Fröhlich, Roland; Hoppe, Dieter
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	12
Pages of publication	2455 - 2458
a	8.793 ± 0.001 Å
b	10.789 ± 0.001 Å
c	16.09 ± 0.001 Å
α	109.16 ± 0.01°
β	90.96 ± 0.01°
γ	112.66 ± 0.01°
Cell volume	1312.5 ± 0.3 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0821
Residual factor for significantly intense reflections	0.0689
Weighted residual factors for significantly intense reflections	0.1754
Weighted residual factors for all reflections included in the refinement	0.1903
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505955.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505955.cif
47879	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505955 via cif-deposit CGI script.	1505955.cif