Crystallography Open Database

Information card for entry 4132237

Preview

Coordinates	4132237.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H15 Br O7
Calculated formula	C16 H15 Br O7
SMILES	Brc1c(O)c2c(O[C@](C(=O)OC)([C@@H]3OC(=O)CC3)CC2=O)cc1C
Title of publication	Asymmetric Synthesis of Gonytolide A: Strategic Use of an Aryl Halide Blocking Group for Oxidative Coupling.
Authors of publication	Wu, Xiaowei; Iwata, Takayuki; Scharf, Adam; Qin, Tian; Reichl, Kyle D.; Porco, Jr, John A
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	18
Pages of publication	5969 - 5975
a	5.6776 ± 0.0002 Å
b	14.2324 ± 0.0005 Å
c	19.406 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1568.12 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.01 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0253
Residual factor for significantly intense reflections	0.0236
Weighted residual factors for significantly intense reflections	0.0547
Weighted residual factors for all reflections included in the refinement	0.0553
Goodness-of-fit parameter for all reflections included in the refinement	1.061
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
242238 (current)	2019-11-26	cif/ Adding structures of 4132237 via cif-deposit CGI script.	4132237.cif