Crystallography Open Database

Information card for entry 4115233

Preview

Coordinates	4115233.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H45 Mo N3 O6
Calculated formula	C34 H37 Mo N3 O5
SMILES	c1(ccccc1)[CH]1=[CH]2C[Mo]3412(C#[O])(C#[O])[n]1ccccc1C(=O)N3[C@H]1CCCC[C@@H]1NC(c1ccccc1)=[O]4.O1CCCC1
Title of publication	The Unusual Role of CO Transfer in Molybdenum-Catalyzed Asymmetric Alkylations
Authors of publication	Shane W. Krska; David L. Hughes; Robert A. Reamer; David J. Mathre; Yongkui Sun; Barry M. Trost
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	12656 - 12657
a	10.4824 ± 0.0009 Å
b	25.322 ± 0.002 Å
c	13.754 ± 0.0012 Å
α	90°
β	104.515 ± 0.002°
γ	90°
Cell volume	3534.3 ± 0.5 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.0627
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.1525
Weighted residual factors for all reflections included in the refinement	0.1555
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
178923 (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 4/11/52.	4115233.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115233.cif
68686	2012-11-20	cif/ Adding structures of 4115233 via cif-deposit CGI script.	4115233.cif