Crystallography Open Database

Information card for entry 4033319

Preview

Coordinates	4033319.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H22 O4
Calculated formula	C25 H22 O4
SMILES	O(C[C@H]1c2ccccc2CC[C@H]1OC(=O)c1ccccc1)C(=O)c1ccccc1.O(C[C@@H]1c2ccccc2CC[C@@H]1OC(=O)c1ccccc1)C(=O)c1ccccc1
Title of publication	Enantioselective C-C Bond Formation during the Oxidation of 5-Phenylpent-2-enyl Carboxylates with Hypervalent Iodine(III).
Authors of publication	Shimogaki, Mio; Fujita, Morifumi; Sugimura, Takashi
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	22
Pages of publication	11836 - 11840
a	14.2906 ± 0.0007 Å
b	5.9928 ± 0.0004 Å
c	22.8149 ± 0.0012 Å
α	90°
β	93.389 ± 0.007°
γ	90°
Cell volume	1950.47 ± 0.19 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
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	0.0874
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.1348
Weighted residual factors for all reflections included in the refinement	0.1455
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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
204748 (current)	2018-01-05	cif/ Adding structures of 4033319 via cif-deposit CGI script.	4033319.cif