Crystallography Open Database

Information card for entry 4108884

Preview

Coordinates	4108884.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 N2 O9
Calculated formula	C20 H20 N2 O9
SMILES	[C@H]12[C@@H](C=C[C@H]([C@]1(CC(=NO2)C(=O)Nc1c(=O)oc2c(c1)ccc(c2OC)OC)O)O)O
Title of publication	Enantioselective Total Syntheses of Trichodermamides A and B
Authors of publication	Xiaobo Wan; Madeleine M. Joullié
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	17236 - 17237
a	10.9542 ± 0.0012 Å
b	13.6868 ± 0.0017 Å
c	32.04 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	4803.7 ± 1 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 K
Number of distinct elements	4
Space group number	23
Hermann-Mauguin space group symbol	I 2 2 2
Hall space group symbol	I 2 2
Residual factor for all reflections	0.0593
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1357
Weighted residual factors for all reflections included in the refinement	0.1417
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
178834 (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 4/10/88.	4108884.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108884.cif
57310	2012-05-18	cif/ Adding structures of 4108884 via cif-deposit CGI script.	4108884.cif