Crystallography Open Database

Information card for entry 1506949

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Structure parameters

Formula	C31 H42 N2 O4
Calculated formula	C31 H42 N2 O4
SMILES	O1C(=N[C@H](C1)c1c(ccc(c1)C(C)(C)C)OC)C(C)(C)C1=N[C@H](CO1)c1c(ccc(c1)C(C)(C)C)OC
Title of publication	A new class of substituted aryl bis(oxazoline) ligands for highly enantioselective copper-catalyzed asymmetric aldol addition of dienolsilane to pyruvate and glyoxylate esters.
Authors of publication	Le, Julie Cong-Dung; Pagenkopf, Brian L.
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	22
Pages of publication	4097 - 4099
a	10.2344 ± 0.0002 Å
b	9.9456 ± 0.0003 Å
c	15.2225 ± 0.0004 Å
α	90°
β	109.187 ± 0.002°
γ	90°
Cell volume	1463.39 ± 0.07 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0686
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.0803
Weighted residual factors for all reflections included in the refinement	0.09
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1506949.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506949.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506949.cif
51568	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506949 via cif-deposit CGI script.	1506949.cif