Crystallography Open Database

Information card for entry 1529422

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Structure parameters

Chemical name	ethyl 2,3-dideoxy-3-phenylpentopyranoside
Formula	C13 H18 O3
Calculated formula	C13 H18 O3
SMILES	O1[C@@H](OCC)C[C@H]([C@H](O)C1)c1ccccc1.O1[C@H](OCC)C[C@@H]([C@@H](O)C1)c1ccccc1
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	9.7101 ± 0.0004 Å
b	10.6909 ± 0.0005 Å
c	23.0359 ± 0.001 Å
α	90°
β	92.6548 ± 0.0019°
γ	90°
Cell volume	2388.78 ± 0.18 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0369
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0962
Weighted residual factors for all reflections included in the refinement	0.0971
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
301777 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure.	1529422.cif
154793	2015-09-06	cif/ Updating files of 1529421, 1529422 Original log message: Adding full bibliography for 1529421--1529422.cif.	1529422.cif
153560	2015-08-21	cif/ Adding structures of 1529422 via cif-deposit CGI script.	1529422.cif