Crystallography Open Database

Information card for entry 4030297

Preview

Coordinates	4030297.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H19 Br O4
Calculated formula	C16 H19 Br O4
SMILES	Brc1ccc(cc1)C(=O)O[C@H]1CC[C@H](O[C@@H]1CC(=O)C)C
Title of publication	Asymmetric Hydroformylation-Initiated Tandem Sequences for Syntheses of (+)-Patulolide C, (-)-Pyrenophorol, (+)-Decarestrictine L, and (+)-Prelog Djerassi Lactone.
Authors of publication	Risi, Roberto M.; Maza, Andrew M.; Burke, Steven D.
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	80
Journal issue	1
Pages of publication	204
a	28.65 ± 0.011 Å
b	4.9547 ± 0.0018 Å
c	22.409 ± 0.008 Å
α	90°
β	97.901 ± 0.013°
γ	90°
Cell volume	3151 ± 2 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	0.0379
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0595
Weighted residual factors for all reflections included in the refinement	0.0616
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178481 (current)	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/02.	4030297.cif
130699	2015-02-04	cif/ Updating files of 4030297 Original log message: Adding full bibliography for 4030297.cif.	4030297.cif
128327	2014-12-06	cif/ Adding structures of 4030297 via cif-deposit CGI script.	4030297.cif