Crystallography Open Database

Information card for entry 4102240

Preview

Coordinates	4102240.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H56 N2 O12
Calculated formula	C44 H56 N2 O12
SMILES	c1(ccc(cc1)C(=O)O[C@@H]1CC[C@]2([C@@H](CCC(=O)[C@]3([C@H](CCC(=O)C2)[C@@]2([C@@H](CC3)OC([C@@H](CC2)OC(=O)c2ccc(cc2)N(=O)=O)(C)C)C)C)OC1(C)C)C)N(=O)=O
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	16.924 ± 0.014 Å
b	7.236 ± 0.006 Å
c	39.64 ± 0.03 Å
α	90°
β	98.926 ± 0.01°
γ	90°
Cell volume	4796 ± 7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.2107
Residual factor for significantly intense reflections	0.0905
Weighted residual factors for significantly intense reflections	0.1472
Weighted residual factors for all reflections included in the refinement	0.1804
Goodness-of-fit parameter for all reflections included in the refinement	0.989
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.	4102240.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102240.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102240.cif
25098	2011-09-09	../uploads/cif-deposit/cod/cif Adding structures of 4102240 via cif-deposit CGI script.	4102240.cif