Crystallography Open Database

Information card for entry 1518417

Preview

Coordinates	1518417.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H23 Br O5
Calculated formula	C17 H22.5 Br O5
SMILES	Brc1c2c(c(OC)c(c1OC)C(=O)C)[C@@]1(O)CCC[C@]2(C)C1.O
Title of publication	A catalytic, enantioselective formal synthesis of (+)-dichroanone and (+)-taiwaniaquinone H.
Authors of publication	Shockley, Samantha E.; Holder, Jeffrey C.; Stoltz, Brian M.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	24
Pages of publication	6362 - 6365
a	18.8295 ± 0.0009 Å
b	7.8451 ± 0.0004 Å
c	11.4443 ± 0.0005 Å
α	90°
β	95.208 ± 0.002°
γ	90°
Cell volume	1683.57 ± 0.14 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0344
Residual factor for significantly intense reflections	0.0256
Weighted residual factors for significantly intense reflections	0.0521
Weighted residual factors for all reflections included in the refinement	0.0538
Goodness-of-fit parameter for all reflections included in the refinement	0.966
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.	1518417.cif
131514	2015-02-08	cif/ Updating files of 1518417 Original log message: Adding full bibliography for 1518417.cif.	1518417.cif
128686	2014-12-13	cif/ Adding structures of 1518417 via cif-deposit CGI script.	1518417.cif