Crystallography Open Database

Information card for entry 7153837

Preview

Coordinates	7153837.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H25 N O4
Calculated formula	C18 H25 N O4
SMILES	O1CCC([C@@H](NC(=O)c2ccccc2)C(=O)OC(C)(C)C)CC1
Title of publication	Organocatalytic synthesis of optically active β-branched α-amino esters via asymmetric biomimetic transamination.
Authors of publication	Su, Cunxiang; Xie, Ying; Pan, Hongjie; Liu, Mao; Tian, Hua; Shi, Yian
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	31
Pages of publication	5856 - 5860
a	5.5701 ± 0.0004 Å
b	9.012 ± 0.0006 Å
c	33.683 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1690.81 ± 0.19 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 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	0.0671
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1152
Weighted residual factors for all reflections included in the refinement	0.1257
Goodness-of-fit parameter for all reflections included in the refinement	1.116
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
180324 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/38.	7153837.cif
121753	2014-08-08	cif/ Updating files of 7153837 Original log message: Adding full bibliography for 7153837.cif.	7153837.cif
114010	2014-05-20	cif/ Adding structures of 7153837 via cif-deposit CGI script.	7153837.cif