Crystallography Open Database

Information card for entry 1543363

Preview

Coordinates	1543363.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H43 N O11
Calculated formula	C31 H43 N O11
SMILES	O1C(=O)C(C(=O)[C@H](OC(=O)[C@@H](OC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@H](OC(=O)[C@@H]1[C@H](CC)C)C)C)Cc1ccccc1)(C)C
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	27.6917 ± 0.0006 Å
b	14.8522 ± 0.0002 Å
c	8.87923 ± 0.00016 Å
α	90°
β	90°
γ	90°
Cell volume	3651.87 ± 0.11 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0507
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1291
Weighted residual factors for all reflections included in the refinement	0.131
Goodness-of-fit parameter for all reflections included in the refinement	1.088
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	1543363.cif
183111	2016-05-28	cif/ Adding structures of 1543363 via cif-deposit CGI script.	1543363.cif