Crystallography Open Database

Information card for entry 4108978

Preview

Coordinates	4108978.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H11 N O5
Calculated formula	C10 H11 N O5
SMILES	O=C(C)[C@@H](O)[C@H](O)c1ccc(N(=O)=O)cc1
Title of publication	Direct Catalytic Asymmetric Synthesis of anti-1,2-Amino Alcohols and syn-1,2-Diols through Organocatalytic anti-Mannich and syn-Aldol Reactions
Authors of publication	S. S. V. Ramasastry; Haile Zhang; Fujie Tanaka; Carlos F. Barbas
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	288 - 289
a	4.7314 ± 0.0009 Å
b	9.4083 ± 0.0019 Å
c	23.648 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1052.7 ± 0.4 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.0417
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0943
Weighted residual factors for all reflections included in the refinement	0.0973
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
178835 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/89.	4108978.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108978.cif
57690	2012-05-18	cif/ Adding structures of 4108978 via cif-deposit CGI script.	4108978.cif