Crystallography Open Database

Information card for entry 4107732

Preview

Coordinates	4107732.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H30 N O6 P
Calculated formula	C28 H30 N O6 P
SMILES	P(=O)(c1ccccc1)(N1[C@H](c2cc(OC)c(OC)c(OC)c2)C(=CC1)C(=O)OCC)c1ccccc1
Title of publication	Cooperative, Highly Enantioselective Phosphinothiourea Catalysis of Imine-Allene [3 + 2] Cycloadditions
Authors of publication	Yuan-Qing Fang; Eric N. Jacobsen
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	5660 - 5661
a	10.251 ± 0.003 Å
b	9.229 ± 0.002 Å
c	14.677 ± 0.004 Å
α	90°
β	110.152 ± 0.004°
γ	90°
Cell volume	1303.5 ± 0.6 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0347
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0777
Weighted residual factors for all reflections included in the refinement	0.0799
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178823 (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 4/10/77.	4107732.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107732.cif
55881	2012-05-07	cif/ Adding structures of 4107732 via cif-deposit CGI script.	4107732.cif