Crystallography Open Database

Information card for entry 4103223

Preview

Structure parameters

Formula	C36 H37 Br O6
Calculated formula	C36 H37 Br O6
Title of publication	Total Synthesis of Plukenetione A
Authors of publication	Qiang Zhang; Branko Mitasev; Ji Qi; John A. Porco
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	14212 - 14215
a	16.1664 ± 0.0006 Å
b	22.2456 ± 0.0009 Å
c	8.7124 ± 0.0004 Å
α	90°
β	91.709 ± 0.002°
γ	90°
Cell volume	3131.9 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0734
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.1122
Goodness-of-fit parameter for all reflections included in the refinement	1.007
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	4103223.cif
178778	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 4/10/32.	4103223.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103223.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103223.cif
26181	2011-09-19	../uploads/cif-deposit/cod/cif Adding structures of 4103223 via cif-deposit CGI script.	4103223.cif