Crystallography Open Database

Information card for entry 4123031

Preview

Coordinates	4123031.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H41 N O4 S
Calculated formula	C26 H41 N O4 S
SMILES	S(=O)(=O)(N1C[C@@]2(C[C@@]2(C1)CC1(OCCO1)C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C
Title of publication	Construction of Enantioenriched [3.1.0] Bicycles via a Ruthenium-Catalyzed Asymmetric Redox Bicycloisomerization Reaction.
Authors of publication	Trost, Barry M.; Ryan, Michael C.; Rao, Meera; Markovic, Tim Z.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Pages of publication	141203130348009
a	5.8864 ± 0.0003 Å
b	9.254 ± 0.0006 Å
c	12.6617 ± 0.0007 Å
α	104.549 ± 0.002°
β	95.9357 ± 0.0014°
γ	105.233 ± 0.0015°
Cell volume	633.46 ± 0.06 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.025
Residual factor for significantly intense reflections	0.0249
Weighted residual factors for significantly intense reflections	0.0627
Weighted residual factors for all reflections included in the refinement	0.0628
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179032 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/30.	4123031.cif
128280	2014-12-06	cif/ Adding structures of 4123031 via cif-deposit CGI script.	4123031.cif