Crystallography Open Database

Information card for entry 1518658

Preview

Coordinates	1518658.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H19 N O4
Calculated formula	C16 H19 N O4
SMILES	O=C1O[C@@H]2[C@]([C@@H](N1)c1ccccc1)(CCC2)C(=O)OCC
Title of publication	Enantioselective Direct Mannich Reactions of Cyclic β-Ketoesters Catalyzed by Chiral Phosphine via a Novel Dual-Reagent Catalysis.
Authors of publication	Lou, Yan-Peng; Zheng, Chang-Wu; Pan, Ren-Ming; Jin, Qiao-Wen; Zhao, Gang; Li, Zhong
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	3
Pages of publication	688 - 691
a	8.2102 ± 0.0016 Å
b	6.2167 ± 0.0012 Å
c	14.102 ± 0.003 Å
α	90°
β	90.69 ± 0.03°
γ	90°
Cell volume	719.7 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0374
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0975
Weighted residual factors for all reflections included in the refinement	0.0976
Goodness-of-fit parameter for all reflections included in the refinement	1.143
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	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.	1518658.cif
133007	2015-03-04	cif/ Updating files of 1518658 Original log message: Adding full bibliography for 1518658.cif.	1518658.cif
130881	2015-02-04	cif/ Adding structures of 1518658 via cif-deposit CGI script.	1518658.cif