Crystallography Open Database

Information card for entry 1505922

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Structure parameters

Formula	C18 H21 N O4
Calculated formula	C18 H21 N O4
SMILES	O=C1[C@]([C@@H](NC(=O)OC)/C=C/c2ccccc2)(CCC1)C(=O)C
Title of publication	Highly diastereoselective asymmetric Mannich reactions of 1,3-dicarbonyls with acyl imines.
Authors of publication	Ting, Amal; Lou, Sha; Schaus, Scott E.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	10
Pages of publication	2003 - 2006
a	6.3666 ± 0.0004 Å
b	15.3404 ± 0.0009 Å
c	17.1852 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1678.41 ± 0.19 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0455
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0785
Weighted residual factors for all reflections included in the refinement	0.0835
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
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.	1505922.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.	1505922.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505922.cif
47856	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505922 via cif-deposit CGI script.	1505922.cif