Crystallography Open Database

Information card for entry 1529421

Preview

Coordinates	1529421.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H18 O4
Calculated formula	C13 H18 O4
SMILES	O1[C@@H](OCC)C[C@H](O)[C@H](O)[C@H]1c1ccccc1
Title of publication	Stereoselective and Regiodivergent Allylic Suzuki-Miyaura Cross-Coupling of 2-Ethoxydihydropyranyl Boronates: Synthesis and Confirmation of Absolute Stereochemistry of Diospongin B.
Authors of publication	Rybak, Taras; Hall, Dennis G.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	17
Pages of publication	4156 - 4159
a	5.917 ± 0.0015 Å
b	7.864 ± 0.002 Å
c	13.651 ± 0.003 Å
α	90°
β	101.24 ± 0.003°
γ	90°
Cell volume	623 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0521
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0949
Weighted residual factors for all reflections included in the refinement	0.0997
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
154793 (current)	2015-09-06	cif/ Updating files of 1529421, 1529422 Original log message: Adding full bibliography for 1529421--1529422.cif.	1529421.cif
153559	2015-08-21	cif/ Adding structures of 1529421 via cif-deposit CGI script.	1529421.cif