Crystallography Open Database

Information card for entry 4117323

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Structure parameters

Formula	C22 H31 N O5
Calculated formula	C22 H31 N O5
SMILES	O=C1N([C@@H]([C@]2(O[C@H]([C@H]3[C@@]12C(=O)[C@]1([C@@H]3C=C[C@H]2C[C@H](CC[C@H]12)C)C)C)O)CO)C
Title of publication	Total Synthesis of (-)-Fusarisetin A and Reassignment of the Absolute Configuration of Its Natural Counterpart
Authors of publication	Jun Deng; Bo Zhu; Zhaoyong Lu; Haixin Yu; Ang Li
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	920 - 923
a	10.0249 ± 0.0008 Å
b	17.349 ± 0.0014 Å
c	11.815 ± 0.001 Å
α	90°
β	95.166 ± 0.002°
γ	90°
Cell volume	2046.5 ± 0.3 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 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	0.0414
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0973
Weighted residual factors for all reflections included in the refinement	0.1049
Goodness-of-fit parameter for all reflections included in the refinement	1.064
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4117323.cif
178944	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/73.	4117323.cif
74393	2013-02-26	cif/ Adding structures of 4117323 via cif-deposit CGI script.	4117323.cif