Crystallography Open Database

Information card for entry 4111358

Preview

Coordinates	4111358.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(M,S)-3a
Formula	C41 H54 Cl N4 O3 P
Calculated formula	C41 H51 Cl N4 O3 P
Title of publication	Chiral Tetraaminophosphonium Salt-Mediated Asymmetric Direct Henry Reaction
Authors of publication	Daisuke Uraguchi; Sawako Sakaki; Takashi Ooi
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	12392 - 12393
a	11.0044 ± 0.0006 Å
b	16.4067 ± 0.001 Å
c	11.104 ± 0.0007 Å
α	90°
β	95.425 ± 0.001°
γ	90°
Cell volume	1995.8 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0468
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1278
Weighted residual factors for all reflections included in the refinement	0.1292
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178884 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/13.	4111358.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111358.cif
60883	2012-06-18	cif/ Adding structures of 4111358 via cif-deposit CGI script.	4111358.cif