Crystallography Open Database

Information card for entry 4103158

Preview

Coordinates	4103158.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H37 Br O6
Calculated formula	C36 H37 Br O6
SMILES	Brc1ccc(C(=O)O[C@@H]2[C@H]3C([C@@]4(C(=O)[C@@](C(=O)[C@]2(C4=O)C(=O)c2ccccc2)(C3)CC=C(C)C)CC=C(C)C)(C)C)cc1
Title of publication	Catalytic Enantioselective Alkylative Dearomatization-Annulation: Total Synthesis and Absolute Configuration Assignment of Hyperibone K
Authors of publication	Ji Qi; Aaron B. Beeler; Qiang Zhang; John A. Porco, Jr.
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	13642 - 13644
a	10.4241 ± 0.0005 Å
b	10.8197 ± 0.0004 Å
c	14.1094 ± 0.0006 Å
α	90°
β	101.722 ± 0.002°
γ	90°
Cell volume	1558.15 ± 0.12 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	0.0563
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0728
Weighted residual factors for all reflections included in the refinement	0.0798
Goodness-of-fit parameter for all reflections included in the refinement	0.938
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
178777 (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 4/10/31.	4103158.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103158.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103158.cif
26113	2011-09-19	../uploads/cif-deposit/cod/cif Adding structures of 4103158 via cif-deposit CGI script.	4103158.cif