Crystallography Open Database

Information card for entry 4109432

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Structure parameters

Formula	C17 H26 I N O4
Calculated formula	C17 H26 I N O4
SMILES	I/C=C(C)/C[C@@H]([C@H](C)/C=C(C)/C(=O)N1[C@@H](COC1=O)C(C)C)O
Title of publication	Total Synthesis and Structure Revision of the Marine Metabolite Palmerolide A
Authors of publication	Xin Jiang; Bo Liu; Sylvain Lebreton; Jef K. De Brabander
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	6386 - 6387
a	11.348 ± 0.004 Å
b	6.44 ± 0.002 Å
c	13.186 ± 0.005 Å
α	90°
β	98.097 ± 0.016°
γ	90°
Cell volume	954 ± 0.6 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.042
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.1072
Weighted residual factors for all reflections included in the refinement	0.1113
Goodness-of-fit parameter for all reflections included in the refinement	0.84
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4109432.cif
178840	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 4/10/94.	4109432.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109432.cif
58206	2012-05-25	cif/ Adding structures of 4109432 via cif-deposit CGI script.	4109432.cif