Crystallography Open Database

Information card for entry 4109869

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Structure parameters

Formula	C32 H50 O11
Calculated formula	C32 H50 O11
SMILES	O=C1OC[C@@H](C(=O)[C@@H]([C@@H](O)CC(=O)[C@H](/C=C(/[C@H](O)[C@H](C(=O)[C@H]([C@H](OC)[C@H]1O)C)C)C)C)C)[C@H](O)[C@]1(O[C@@H]1[C@H](/C=C\C)C)C
Title of publication	Total Synthesis of (+)-Tedanolide
Authors of publication	Amos B. Smith; Dongjoo Lee
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	10957 - 10962
a	6.6841 ± 0.0006 Å
b	16.1119 ± 0.0016 Å
c	29.872 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3217 ± 0.5 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 K
Number of distinct elements	3
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	0.1126
Residual factor for significantly intense reflections	0.065
Weighted residual factors for significantly intense reflections	0.142
Weighted residual factors for all reflections included in the refinement	0.1779
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
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.	4109869.cif
178844	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 4/10/98.	4109869.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109869.cif
58647	2012-05-29	cif/ Adding structures of 4109869 via cif-deposit CGI script.	4109869.cif