Crystallography Open Database

Information card for entry 4122595

Preview

Coordinates	4122595.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H31 N O7
Calculated formula	C34 H31 N O7
Title of publication	Asymmetric Mannich synthesis of α-amino esters by anion-binding catalysis.
Authors of publication	Wasa, Masayuki; Liu, Richard Y.; Roche, Stéphane P; Jacobsen, Eric N.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	37
Pages of publication	12872 - 12875
a	5.2357 ± 0.0006 Å
b	45.397 ± 0.005 Å
c	11.9994 ± 0.0013 Å
α	90°
β	94.399 ± 0.006°
γ	90°
Cell volume	2843.7 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0328
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0763
Weighted residual factors for all reflections included in the refinement	0.0772
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179027 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/25.	4122595.cif
127068	2014-11-12	cif/ Updating files of 4122595 Original log message: Adding full bibliography for 4122595.cif.	4122595.cif
123635	2014-09-09	cif/ Adding structures of 4122595 via cif-deposit CGI script.	4122595.cif