Crystallography Open Database

Information card for entry 1543361

Preview

Coordinates	1543361.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H16 O3
Calculated formula	C13 H16 O3
SMILES	O=C1O[C@@H]([C@H](O)C1(C)C)Cc1ccccc1
Title of publication	Total Synthesis of the GRP78-Downregulatory Macrolide (+)-Prunustatin A, the Immunosuppressant (+)-SW-163A, and a JBIR-04 Diastereoisomer That Confirms JBIR-04 Has Nonidentical Stereochemistry to (+)-Prunustatin A.
Authors of publication	Manaviazar, Soraya; Nockemann, Peter; Hale, Karl J.
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	12
Pages of publication	2902 - 2905
a	8.246 ± 0.0003 Å
b	6.3133 ± 0.0003 Å
c	11.1291 ± 0.0004 Å
α	90°
β	97.945 ± 0.004°
γ	90°
Cell volume	573.81 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0372
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.1026
Weighted residual factors for all reflections included in the refinement	0.1034
Goodness-of-fit parameter for all reflections included in the refinement	1.099
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
184966 (current)	2016-08-05	cif/ Updating files of 1543360, 1543361, 1543362, 1543363 Original log message: Adding full bibliography for 1543360--1543363.cif.	1543361.cif
183109	2016-05-28	cif/ Adding structures of 1543361 via cif-deposit CGI script.	1543361.cif