Crystallography Open Database

Information card for entry 4104949

Preview

Coordinates	4104949.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H33 Br O6
Calculated formula	C21 H33 Br O6
SMILES	Br[C@@H]1C(O[C@H]2[C@@](O[C@@H]3[C@](O[C@@H](CC3)[C@@]3(OC(=O)OC3)C)(CC2)C)(CC1)C)(C)C
Title of publication	Total Synthesis of ent-Dioxepandehydrothyrsiferol via a Bromonium-Initiated Epoxide-Opening Cascade
Authors of publication	Jessica Tanuwidjaja; Sze-Sze Ng; Timothy F. Jamison
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	12084 - 12085
a	10.5972 ± 0.0011 Å
b	13.1485 ± 0.0013 Å
c	16.0477 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	2236 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.039
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0817
Weighted residual factors for all reflections included in the refinement	0.0844
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
178795 (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 4/10/49.	4104949.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4104949.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4104949.cif
30086	2011-11-09	../uploads/cif-deposit/cod/cif Adding structures of 4104949 via cif-deposit CGI script.	4104949.cif