Crystallography Open Database

Information card for entry 4108977

Preview

Coordinates	4108977.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C108 H115 N9 O18
Calculated formula	C108 H115 N9 O18
Title of publication	Organocatalytic Asymmetric Direct α-Alkynylation of Cyclic β-Ketoesters
Authors of publication	Thomas B. Poulsen; Luca Bernardi; José Alemán; Jacob Overgaard; Karl Anker Jørgensen
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	441 - 449
a	10.636 ± 0.005 Å
b	28.815 ± 0.005 Å
c	31.319 ± 0.005 Å
α	90 ± 0.005°
β	90 ± 0.005°
γ	90 ± 0.005°
Cell volume	9599 ± 5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1586
Residual factor for significantly intense reflections	0.1225
Weighted residual factors for significantly intense reflections	0.3066
Weighted residual factors for all reflections included in the refinement	0.3288
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178835 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/89.	4108977.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108977.cif
57688	2012-05-18	cif/ Adding structures of 4108977 via cif-deposit CGI script.	4108977.cif