Crystallography Open Database

Information card for entry 4036222

Preview

Coordinates	4036222.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C138 H168 F6 O44 P4 S2 Y2
Calculated formula	C114 H112 F6 O44 P4 S2 Y2
SMILES	[Y]123([O]=P4(O[Y]([O]=P5(O1)Oc1c(c6c(O5)ccc5ccccc65)c5ccccc5cc1)(OP1(=[O]2)Oc2ccc5ccccc5c2c2c5ccccc5ccc2O1)([O]=P1(O3)Oc2ccc3ccccc3c2c2c3ccccc3ccc2O1)([OH2])([OH2])[OH2])Oc1ccc2ccccc2c1c1c2ccccc2ccc1O4)([OH2])([OH2])[OH2].S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O1CCOCC1.O1CCOCC1.O1CCOCC1.O1CCOCC1.O1CCOCC1.O1CCOCC1.O1CCOCC1.O1CCOCC1
Title of publication	Chiral Bimetallic Catalysts Derived from Chiral Metal Phosphates: Enantioselective Three-Component Asymmetric Aza-Diels-Alder Reactions of Cyclic Ketones.
Authors of publication	Deng, Yongming; Karunaratne, Chamini V.; Csatary, Erika; Tierney, David L.; Wheeler, Kraig; Wang, Hong
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	16
Pages of publication	7984 - 7993
a	17.061 ± 0.0005 Å
b	17.2598 ± 0.0007 Å
c	23.1595 ± 0.0006 Å
α	90°
β	95.062 ± 0.001°
γ	90°
Cell volume	6793.2 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1205
Residual factor for significantly intense reflections	0.1152
Weighted residual factors for significantly intense reflections	0.3054
Weighted residual factors for all reflections included in the refinement	0.3176
Goodness-of-fit parameter for all reflections included in the refinement	1.484
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
234411 (current)	2019-11-23	cif/ Adding structures of 4036222 via cif-deposit CGI script.	4036222.cif