Crystallography Open Database

Information card for entry 1547127

Preview

Coordinates	1547127.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H41 F12 N7 O10
Calculated formula	C64 H37 F12 N7 O10
SMILES	FC(F)(F)c1cc(cc(c1)C(F)(F)F)C#Cc1c2OCC(=O)Nc3nc(NC(=O)c4cc(N(=O)=O)cc(c4)C(=O)Nc4nc(NC(=O)COc5c(c2c2c(c1)cccc2)c1c(cc5C#Cc2cc(cc(c2)C(F)(F)F)C(F)(F)F)cccc1)ccc4)ccc3.OC.OC
Title of publication	Chiral Macrocyclic Organocatalysts for Kinetic Resolution of Disubstituted Epoxides with Carbon Dioxide.
Authors of publication	Ema, Tadashi; Yokoyama, Maki; Watanabe, Sagiri; Sasaki, Sota; Ota, Hiromi; Takaishi, Kazuto
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	15
Pages of publication	4070 - 4073
a	14.396 ± 0.002 Å
b	14.396 ± 0.002 Å
c	68.44 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	14184 ± 3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	91
Hermann-Mauguin space group symbol	P 41 2 2
Hall space group symbol	P 4w 2c
Residual factor for all reflections	0.1606
Residual factor for significantly intense reflections	0.1474
Weighted residual factors for significantly intense reflections	0.3265
Weighted residual factors for all reflections included in the refinement	0.3382
Goodness-of-fit parameter for all reflections included in the refinement	1.17
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
200645 (current)	2017-09-12	cif/ Adding structures of 1547127 via cif-deposit CGI script.	1547127.cif