Crystallography Open Database

Information card for entry 4031991

4031990 << 4031991 >> 4031992

Preview

Coordinates	4031991.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	Chiral cyclopentadienylruthenium sulfoxide catalysts for asymmetric redox bicycloisomerization.
Authors of publication	Trost, Barry M.; Ryan, Michael C.; Rao, Meera
Journal of publication	Beilstein journal of organic chemistry
Year of publication	2016
Journal volume	12
Pages of publication	1136 - 1152
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
186266 (current)	2016-09-07	cif/ Updating files of 4031991 Original log message: Adding full bibliography for 4031991.cif.	4031991.cif
183338	2016-06-11	cif/ Adding structures of 4031991 via cif-deposit CGI script.	4031991.cif