Crystallography Open Database

Information card for entry 4102239

Preview

Coordinates	4102239.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H54 O6
Calculated formula	C34 H54 O6
SMILES	C1([C@@H](CC[C@@]2(CC3=CC[C@@H]4[C@]5(CC[C@H](C(C)(C)O[C@@H]5CC[C@]4([C@@H]3CC[C@H]2O1)C)OC(=O)C)C)C)OC(=O)C)(C)C
Title of publication	Biomimetic Syntheses from Squalene-Like Precursors: Synthesis of ent-Abudinol B and Reassessment of the Structure of Muzitone
Authors of publication	Matthew A. Boone; Rongbiao Tong; Frank E. McDonald; Sheri Lense; Rui Cao; Kenneth I. Hardcastle
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	5300 - 5308
a	13.2539 ± 0.0017 Å
b	7.4121 ± 0.0009 Å
c	16.7467 ± 0.0018 Å
α	90°
β	101.349 ± 0.006°
γ	90°
Cell volume	1613 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.098
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.1614
Weighted residual factors for all reflections included in the refinement	0.2206
Goodness-of-fit parameter for all reflections included in the refinement	1.131
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178768 (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 4/10/22.	4102239.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102239.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102239.cif
25097	2011-09-09	../uploads/cif-deposit/cod/cif Adding structures of 4102239 via cif-deposit CGI script.	4102239.cif