Crystallography Open Database

Information card for entry 1514338

Preview

Coordinates	1514338.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H31 N O3
Calculated formula	C16 H31 N O3
SMILES	O[C@H]([C@@H](NC(=O)OC(C)(C)C)CC(C)C)C(C)(C)C=C
Title of publication	An Organotrifluoroborate-Based Convergent Total Synthesis of the Potent Cancer Cell Growth Inhibitory Depsipeptides Kitastatin and Respirantin.
Authors of publication	Beveridge, Ramsay E.; Batey, Robert A.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	9
Pages of publication	2322 - 2325
a	10.1293 ± 0.0009 Å
b	10.9916 ± 0.001 Å
c	16.069 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	1789.1 ± 0.3 Å³
Cell temperature	147 ± 2 K
Ambient diffraction temperature	147 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0421
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0784
Weighted residual factors for all reflections included in the refinement	0.0825
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514338.cif
112831	2014-05-04	cif/ Updating files of 1514338 Original log message: Adding full bibliography for 1514338.cif.	1514338.cif
109486	2014-04-15	cif/ Adding structures of 1514338 via cif-deposit CGI script.	1514338.cif