Crystallography Open Database

Information card for entry 1517814

Preview

Coordinates	1517814.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H40 Br2 O6
Calculated formula	C36 H40 Br2 O6
SMILES	Brc1ccc(C(=O)O[C@H]2[C@@H](C=C(C)C=C(C(=O)O[C@H]([C@H](CCOC(=O)c3ccc(Br)cc3)C)CC=CCCC=C2)C)C)cc1
Title of publication	A Concise and Unified Strategy for Synthesis of the C1-C18 Macrolactone Fragments of FD-891, FD-892 and Their Analogues: Formal Total Synthesis of FD-891.
Authors of publication	Kanoh, Naoki; Kawamata, Ayano; Itagaki, Tomohiro; Miyazaki, Yuta; Yahata, Kenzo; Kwon, Eunsang; Iwabuchi, Yoshiharu
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	19
Pages of publication	5216 - 5219
a	7.58 ± 0.005 Å
b	12.228 ± 0.007 Å
c	20.041 ± 0.013 Å
α	97.8 ± 0.03°
β	97 ± 0.02°
γ	107.58 ± 0.04°
Cell volume	1728.1 ± 1.9 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for all reflections included in the refinement	0.1085
Goodness-of-fit parameter for all reflections included in the refinement	0.948
Diffraction radiation wavelength	0.71075 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.	1517814.cif
124898	2014-10-06	cif/ Updating files of 1517814 Original log message: Adding full bibliography for 1517814.cif.	1517814.cif
124183	2014-09-24	cif/ Adding structures of 1517814 via cif-deposit CGI script.	1517814.cif