Crystallography Open Database

Information card for entry 1504157

Preview

Coordinates	1504157.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H43 Br O5
Calculated formula	C33 H43 Br O5
SMILES	Brc1ccc(C(=O)OC2=C(C(=O)[C@]3(C(C(=C)C[C@@]2([C@@H]3O)CC=C(C)C)(C)C)[C@H](C(C)C)O)CC=C(C)C)cc1.Brc1ccc(C(=O)OC2=C(C(=O)[C@@]3(C(C(=C)C[C@]2([C@H]3O)CC=C(C)C)(C)C)[C@@H](C(C)C)O)CC=C(C)C)cc1
Title of publication	A short biomimetic approach to the fully functionalized bicyclic framework of type A acylphloroglucinols.
Authors of publication	Couladouros, Elias A.; Dakanali, Marianna; Demadis, Konstantinos D.; Vidali, Veroniki P.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	19
Pages of publication	4430 - 4433
a	18.028 ± 0.005 Å
b	8.953 ± 0.003 Å
c	19.479 ± 0.005 Å
α	90°
β	98.94 ± 0.03°
γ	90°
Cell volume	3105.8 ± 1.6 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2414
Residual factor for significantly intense reflections	0.068
Weighted residual factors for significantly intense reflections	0.1486
Weighted residual factors for all reflections included in the refinement	0.2125
Goodness-of-fit parameter for all reflections included in the refinement	0.876
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504157.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504157.cif
39421	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504157 via cif-deposit CGI script.	1504157.cif